N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide

C30H34N4O2 — CID 118378423

IUPACN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C30H34N4O2/c1-20-15-21(2)17-23(16-20)18-32-28(35)26-19-31-22(3)33-27(26)24-9-13-34(14-10-24)29(36)30(11-12-30)25-7-5-4-6-8-25/h4-8,15-17,19,24H,9-14,18H2,1-3H3,(H,32,35)
InChIKeyKGKBHQSZVPPFBT-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.77
Rot. Bonds6

About N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide

N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 118378423) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID118378423
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C30H34N4O2/c1-20-15-21(2)17-23(16-20)18-32-28(35)26-19-31-22(3)33-27(26)24-9-13-34(14-10-24)29(36)30(11-12-30)25-7-5-4-6-8-25/h4-8,15-17,19,24H,9-14,18H2,1-3H3,(H,32,35)
InChIKeyKGKBHQSZVPPFBT-UHFFFAOYSA-N
XLogP4.77
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide (CID 118378423) is N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide is Cc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is KGKBHQSZVPPFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-20-15-21(2)17-23(16-20)18-32-28(35)26-19-31-22(3)33-27(26)24-9-13-34(14-10-24)29(36)30(11-12-30)25-7-5-4-6-8-25/h4-8,15-17,19,24H,9-14,18H2,1-3H3,(H,32,35).
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide?
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118378423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).