4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide

C29H44N6O — CID 45488476

IUPAC4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C29H44N6O/c1-23-11-8-9-19-35(23)20-10-17-31-29-33-22-26(27(34-29)32-21-25-14-6-3-7-15-25)28(36)30-18-16-24-12-4-2-5-13-24/h2,4-5,12-13,22-23,25H,3,6-11,14-21H2,1H3,(H,30,36)(H2,31,32,33,34)
InChIKeyIEZHKLPTPFEMLC-UHFFFAOYSA-N
MW492.71 g/mol
LogP5.12
Rot. Bonds12

About 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide

4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 45488476) has the molecular formula C29H44N6O and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
PubChem CID45488476
Molecular FormulaC29H44N6O
Molecular Weight492.71 g/mol
Exact Mass492.36
IUPAC Name4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C29H44N6O/c1-23-11-8-9-19-35(23)20-10-17-31-29-33-22-26(27(34-29)32-21-25-14-6-3-7-15-25)28(36)30-18-16-24-12-4-2-5-13-24/h2,4-5,12-13,22-23,25H,3,6-11,14-21H2,1H3,(H,30,36)(H2,31,32,33,34)
InChIKeyIEZHKLPTPFEMLC-UHFFFAOYSA-N
XLogP5.12
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide (CID 45488476) is 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide is CC1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The InChIKey is IEZHKLPTPFEMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O/c1-23-11-8-9-19-35(23)20-10-17-31-29-33-22-26(27(34-29)32-21-25-14-6-3-7-15-25)28(36)30-18-16-24-12-4-2-5-13-24/h2,4-5,12-13,22-23,25H,3,6-11,14-21H2,1H3,(H,30,36)(H2,31,32,33,34).
What are the key properties of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 492.71 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).