2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid

C24H27N3O2 — CID 66955986

IUPAC2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(NCc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H27N3O2/c1-4-8-20(23(28)29)21-17(3)26-24(25-15-18-9-6-5-7-10-18)27-22(21)19-13-11-16(2)12-14-19/h5-7,9-14,20H,4,8,15H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyOOAUAJCDLJKBFB-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.34
Rot. Bonds8

About 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid

2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid (PubChem CID 66955986) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid
PubChem CID66955986
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(NCc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H27N3O2/c1-4-8-20(23(28)29)21-17(3)26-24(25-15-18-9-6-5-7-10-18)27-22(21)19-13-11-16(2)12-14-19/h5-7,9-14,20H,4,8,15H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyOOAUAJCDLJKBFB-UHFFFAOYSA-N
XLogP5.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid
CID 66955977
2-[4-methyl-6-phenyl-2-(2-phenylethyl)pyrimidin-5-yl]pentanoic acid
CID 50997511
2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid
CID 123767989
2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid
CID 66955893
methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
CID 66955966
2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
CID 50995183
2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
CID 66955372
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
2-(2-tert-butyl-5-methyl-7-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoic acid
CID 67257531
2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
CID 53307253
2-[2-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]pentanoic acid
CID 57331759
2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid
CID 45115574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid (CID 66955986) is 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(NCc2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid?
The InChIKey is OOAUAJCDLJKBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-4-8-20(23(28)29)21-17(3)26-24(25-15-18-9-6-5-7-10-18)27-22(21)19-13-11-16(2)12-14-19/h5-7,9-14,20H,4,8,15H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid?
2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 66955986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).