ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate

C17H21N3O2 — CID 82168426

IUPACethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1N
InChIInChI=1S/C17H21N3O2/c1-5-22-16(21)13-10-19-15(20-14(13)18)11-6-8-12(9-7-11)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20)
InChIKeyONHSNPGMIHBKJZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.20
Rot. Bonds3

About ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate (PubChem CID 82168426) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
PubChem CID82168426
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1N
InChIInChI=1S/C17H21N3O2/c1-5-22-16(21)13-10-19-15(20-14(13)18)11-6-8-12(9-7-11)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20)
InChIKeyONHSNPGMIHBKJZ-UHFFFAOYSA-N
XLogP3.20
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 9955762
ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 10023976
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-Ethyl-4-{[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-pyrimidine-5-carboxylic acid ethyl ester
CID 15658054
ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658055
ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658056
ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658057
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate (CID 82168426) is ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate?
The InChIKey is ONHSNPGMIHBKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-5-22-16(21)13-10-19-15(20-14(13)18)11-6-8-12(9-7-11)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 82168426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).