N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide

C29H34N4O — CID 11496205

IUPACN-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC(C)C2)nc1C1(c2ccccc2)CC1
InChIInChI=1S/C29H34N4O/c1-3-32(21-23-12-6-4-7-13-23)27(34)25-19-30-28(33-18-10-11-22(2)20-33)31-26(25)29(16-17-29)24-14-8-5-9-15-24/h4-9,12-15,19,22H,3,10-11,16-18,20-21H2,1-2H3
InChIKeyDUZZCGVZZXVTSZ-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.46
Rot. Bonds7

About N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide

N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide (PubChem CID 11496205) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
PubChem CID11496205
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC NameN-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC(C)C2)nc1C1(c2ccccc2)CC1
InChIInChI=1S/C29H34N4O/c1-3-32(21-23-12-6-4-7-13-23)27(34)25-19-30-28(33-18-10-11-22(2)20-33)31-26(25)29(16-17-29)24-14-8-5-9-15-24/h4-9,12-15,19,22H,3,10-11,16-18,20-21H2,1-2H3
InChIKeyDUZZCGVZZXVTSZ-UHFFFAOYSA-N
XLogP5.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 160560961
N-benzyl-N-ethyl-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11518649
N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11584458
N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11627381
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90802668
N-benzyl-N-ethyl-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109212514
N-cyclohexyl-N-ethyl-2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11539625
N-methyl-4-(1-phenylcyclopentyl)-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 11648174
N-benzyl-2-(3-carbamoylpiperidin-1-yl)-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide;molecular hydrogen
CID 158632897
N,N-diethyl-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109262348
N-benzyl-N-ethyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250116
4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 161120554

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide (CID 11496205) is N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC(C)C2)nc1C1(c2ccccc2)CC1.
What is the InChIKey of N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
The InChIKey is DUZZCGVZZXVTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-3-32(21-23-12-6-4-7-13-23)27(34)25-19-30-28(33-18-10-11-22(2)20-33)31-26(25)29(16-17-29)24-14-8-5-9-15-24/h4-9,12-15,19,22H,3,10-11,16-18,20-21H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 11496205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).