6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide

C24H27N7O2 — CID 165056236

IUPAC6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide
SMILES[H]/N=C(\N)c1ccc2ccc(CNC(=O)c3cc(CC4CCN(C(C)=O)CC4)ncn3)cc2n1
InChIInChI=1S/C24H27N7O2/c1-15(32)31-8-6-16(7-9-31)10-19-12-22(29-14-28-19)24(33)27-13-17-2-3-18-4-5-20(23(25)26)30-21(18)11-17/h2-5,11-12,14,16H,6-10,13H2,1H3,(H3,25,26)(H,27,33)
InChIKeyDVDXRURWRXOBRC-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.04
Rot. Bonds6

About 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 165056236) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide
PubChem CID165056236
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide
SMILES[H]/N=C(\N)c1ccc2ccc(CNC(=O)c3cc(CC4CCN(C(C)=O)CC4)ncn3)cc2n1
InChIInChI=1S/C24H27N7O2/c1-15(32)31-8-6-16(7-9-31)10-19-12-22(29-14-28-19)24(33)27-13-17-2-3-18-4-5-20(23(25)26)30-21(18)11-17/h2-5,11-12,14,16H,6-10,13H2,1H3,(H3,25,26)(H,27,33)
InChIKeyDVDXRURWRXOBRC-UHFFFAOYSA-N
XLogP2.04
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide (CID 165056236) is 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide is [H]/N=C(\N)c1ccc2ccc(CNC(=O)c3cc(CC4CCN(C(C)=O)CC4)ncn3)cc2n1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is DVDXRURWRXOBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15(32)31-8-6-16(7-9-31)10-19-12-22(29-14-28-19)24(33)27-13-17-2-3-18-4-5-20(23(25)26)30-21(18)11-17/h2-5,11-12,14,16H,6-10,13H2,1H3,(H3,25,26)(H,27,33).
What are the key properties of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2-carbamimidoylquinolin-7-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 165056236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).