4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane

C75H87N11O10 — CID 165100032

IUPAC4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2C#N)nc1NCc1ccc(OC)cc1.CCOC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2C=O)nc1NCc1ccc(OC)cc1.Cc1nc(-c2ccc(C(C)(C)C)cc2C#N)nc(N)c1C(=O)O
InChIInChI=1S/C27H30N4O3.C27H31N3O4.C17H18N4O2.C4H8O/c1-7-34-26(32)23-17(2)30-24(22-13-10-20(27(3,4)5)14-19(22)15-28)31-25(23)29-16-18-8-11-21(33-6)12-9-18;1-7-34-26(32)23-17(2)29-24(22-13-10-20(27(3,4)5)14-19(22)16-31)30-25(23)28-15-18-8-11-21(33-6)12-9-18;1-9-13(16(22)23)14(19)21-15(20-9)12-6-5-11(17(2,3)4)7-10(12)8-18;1-2-4-5-3-1/h8-14H,7,16H2,1-6H3,(H,29,30,31);8-14,16H,7,15H2,1-6H3,(H,28,29,30);5-7H,1-4H3,(H,22,23)(H2,19,20,21);1-4H2
InChIKeyYEAXMNQCCCVGKY-UHFFFAOYSA-N
MW1302.59 g/mol
LogP14.48
Rot. Bonds17

About 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane

4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane (PubChem CID 165100032) has the molecular formula C75H87N11O10 and a molecular weight of 1302.59 g/mol. Its IUPAC name is 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane.

Molecular Properties

Compound Name4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane
PubChem CID165100032
Molecular FormulaC75H87N11O10
Molecular Weight1302.59 g/mol
Exact Mass1301.66
IUPAC Name4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2C#N)nc1NCc1ccc(OC)cc1.CCOC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2C=O)nc1NCc1ccc(OC)cc1.Cc1nc(-c2ccc(C(C)(C)C)cc2C#N)nc(N)c1C(=O)O
InChIInChI=1S/C27H30N4O3.C27H31N3O4.C17H18N4O2.C4H8O/c1-7-34-26(32)23-17(2)30-24(22-13-10-20(27(3,4)5)14-19(22)15-28)31-25(23)29-16-18-8-11-21(33-6)12-9-18;1-7-34-26(32)23-17(2)29-24(22-13-10-20(27(3,4)5)14-19(22)16-31)30-25(23)28-15-18-8-11-21(33-6)12-9-18;1-9-13(16(22)23)14(19)21-15(20-9)12-6-5-11(17(2,3)4)7-10(12)8-18;1-2-4-5-3-1/h8-14H,7,16H2,1-6H3,(H,29,30,31);8-14,16H,7,15H2,1-6H3,(H,28,29,30);5-7H,1-4H3,(H,22,23)(H2,19,20,21);1-4H2
InChIKeyYEAXMNQCCCVGKY-UHFFFAOYSA-N
XLogP14.48
TPSA309.66 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.59
LogP ≤ 514.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane?
The IUPAC name of 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane (CID 165100032) is 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane.
What is the SMILES notation for 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane?
The canonical SMILES for 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane is C1CCOC1.CCOC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2C#N)nc1NCc1ccc(OC)cc1.CCOC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2C=O)nc1NCc1ccc(OC)cc1.Cc1nc(-c2ccc(C(C)(C)C)cc2C#N)nc(N)c1C(=O)O.
What is the InChIKey of 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane?
The InChIKey is YEAXMNQCCCVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C27H31N3O4.C17H18N4O2.C4H8O/c1-7-34-26(32)23-17(2)30-24(22-13-10-20(27(3,4)5)14-19(22)15-28)31-25(23)29-16-18-8-11-21(33-6)12-9-18;1-7-34-26(32)23-17(2)29-24(22-13-10-20(27(3,4)5)14-19(22)16-31)30-25(23)28-15-18-8-11-21(33-6)12-9-18;1-9-13(16(22)23)14(19)21-15(20-9)12-6-5-11(17(2,3)4)7-10(12)8-18;1-2-4-5-3-1/h8-14H,7,16H2,1-6H3,(H,29,30,31);8-14,16H,7,15H2,1-6H3,(H,28,29,30);5-7H,1-4H3,(H,22,23)(H2,19,20,21);1-4H2.
What are the key properties of 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane?
4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane has a molecular weight of 1302.59 g/mol, XLogP of 14.48, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carboxylic acid;ethyl 2-(4-tert-butyl-2-cyanophenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;ethyl 2-(4-tert-butyl-2-formylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate;oxolane is sourced from PubChem (CID 165100032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).