propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate

C31H37ClF3N3O3 — CID 11490243

IUPACpropan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(C(C)(C)C)cc2)C(C(F)(F)F)=N1
InChIInChI=1S/C31H37ClF3N3O3/c1-19(2)41-28(40)25-20(3)36-29(31(33,34)35)38(26(25)22-10-8-11-24(32)18-22)17-9-16-37(7)27(39)21-12-14-23(15-13-21)30(4,5)6/h8,10-15,18-19,26H,9,16-17H2,1-7H3
InChIKeyAQYUAOFWYUUKIR-UHFFFAOYSA-N
MW592.10 g/mol
LogP7.34
Rot. Bonds8

About propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate

propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate (PubChem CID 11490243) has the molecular formula C31H37ClF3N3O3 and a molecular weight of 592.10 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate
PubChem CID11490243
Molecular FormulaC31H37ClF3N3O3
Molecular Weight592.10 g/mol
Exact Mass591.25
IUPAC Namepropan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(C(C)(C)C)cc2)C(C(F)(F)F)=N1
InChIInChI=1S/C31H37ClF3N3O3/c1-19(2)41-28(40)25-20(3)36-29(31(33,34)35)38(26(25)22-10-8-11-24(32)18-22)17-9-16-37(7)27(39)21-12-14-23(15-13-21)30(4,5)6/h8,10-15,18-19,26H,9,16-17H2,1-7H3
InChIKeyAQYUAOFWYUUKIR-UHFFFAOYSA-N
XLogP7.34
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate (CID 11490243) is propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(C(C)(C)C)cc2)C(C(F)(F)F)=N1.
What is the InChIKey of propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate?
The InChIKey is AQYUAOFWYUUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N3O3/c1-19(2)41-28(40)25-20(3)36-29(31(33,34)35)38(26(25)22-10-8-11-24(32)18-22)17-9-16-37(7)27(39)21-12-14-23(15-13-21)30(4,5)6/h8,10-15,18-19,26H,9,16-17H2,1-7H3.
What are the key properties of propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate?
propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate has a molecular weight of 592.10 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[(4-tert-butylbenzoyl)-methylamino]propyl]-4-(3-chlorophenyl)-6-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11490243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).