6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide

C20H26N6O2 — CID 90390203

IUPAC6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
SMILESNCC(C=O)Nc1cc(C(N)=O)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H26N6O2/c21-12-16(13-27)23-18-11-17(19(22)28)24-20(25-18)26-8-6-15(7-9-26)10-14-4-2-1-3-5-14/h1-5,11,13,15-16H,6-10,12,21H2,(H2,22,28)(H,23,24,25)
InChIKeyGPQCCZDLSSNDKQ-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.97
Rot. Bonds8

About 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide

6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide (PubChem CID 90390203) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
PubChem CID90390203
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
SMILESNCC(C=O)Nc1cc(C(N)=O)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H26N6O2/c21-12-16(13-27)23-18-11-17(19(22)28)24-20(25-18)26-8-6-15(7-9-26)10-14-4-2-1-3-5-14/h1-5,11,13,15-16H,6-10,12,21H2,(H2,22,28)(H,23,24,25)
InChIKeyGPQCCZDLSSNDKQ-UHFFFAOYSA-N
XLogP0.97
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 123338256
2-(4-benzylpiperidin-1-yl)-6-methyl-N-propan-2-ylpyrimidin-4-amine
CID 112907146
4-(4-benzylpiperidin-1-yl)-3-fluorobenzamide
CID 91071189
N-benzyl-2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112915514
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]methanamine
CID 107541545
N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-methylpropanamide
CID 113044874
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297729
4-(4-benzylpiperidin-1-yl)-3-(hydrazinecarbonylamino)benzamide
CID 11280085
3-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-1,2,4-triazin-5-amine
CID 112960353
3-(4-benzylpiperidin-1-yl)-N-(3-methylbutyl)-1,2,4-triazin-5-amine
CID 112959555
2-(4-benzylpiperidin-1-yl)-N-(2,6-difluorophenyl)-6-methylpyrimidin-4-amine
CID 112925852
2-(4-benzylpiperidin-1-yl)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 112916109

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide (CID 90390203) is 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide is NCC(C=O)Nc1cc(C(N)=O)nc(N2CCC(Cc3ccccc3)CC2)n1.
What is the InChIKey of 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is GPQCCZDLSSNDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c21-12-16(13-27)23-18-11-17(19(22)28)24-20(25-18)26-8-6-15(7-9-26)10-14-4-2-1-3-5-14/h1-5,11,13,15-16H,6-10,12,21H2,(H2,22,28)(H,23,24,25).
What are the key properties of 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide?
6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-3-oxopropan-2-yl)amino]-2-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 90390203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).