N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide

C27H28Cl2N6O2 — CID 20814791

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide
SMILESCC(C)CC(Nc1cc(-c2cnco2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N6O2/c1-17(2)10-23(26(36)31-13-18-6-8-20(28)9-7-18)33-25-12-22(24-15-30-16-37-24)34-27(35-25)32-14-19-4-3-5-21(29)11-19/h3-9,11-12,15-17,23H,10,13-14H2,1-2H3,(H,31,36)(H2,32,33,34,35)
InChIKeyDMTQNCNWQVGTCK-UHFFFAOYSA-N
MW539.47 g/mol
LogP6.19
Rot. Bonds11

About N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide

N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide (PubChem CID 20814791) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide
PubChem CID20814791
Molecular FormulaC27H28Cl2N6O2
Molecular Weight539.47 g/mol
Exact Mass538.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide
SMILESCC(C)CC(Nc1cc(-c2cnco2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N6O2/c1-17(2)10-23(26(36)31-13-18-6-8-20(28)9-7-18)33-25-12-22(24-15-30-16-37-24)34-27(35-25)32-14-19-4-3-5-21(29)11-19/h3-9,11-12,15-17,23H,10,13-14H2,1-2H3,(H,31,36)(H2,32,33,34,35)
InChIKeyDMTQNCNWQVGTCK-UHFFFAOYSA-N
XLogP6.19
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide (CID 20814791) is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide is CC(C)CC(Nc1cc(-c2cnco2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide?
The InChIKey is DMTQNCNWQVGTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-17(2)10-23(26(36)31-13-18-6-8-20(28)9-7-18)33-25-12-22(24-15-30-16-37-24)34-27(35-25)32-14-19-4-3-5-21(29)11-19/h3-9,11-12,15-17,23H,10,13-14H2,1-2H3,(H,31,36)(H2,32,33,34,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide?
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide has a molecular weight of 539.47 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 20814791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).