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

C28H42N6O — CID 45488733

IUPACN-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C28H42N6O/c1-22-11-8-9-17-34(22)18-10-16-29-28-32-21-25(27(35)31-20-24-14-6-3-7-15-24)26(33-28)30-19-23-12-4-2-5-13-23/h3,6-7,14-15,21-23H,2,4-5,8-13,16-20H2,1H3,(H,31,35)(H2,29,30,32,33)
InChIKeyMGWCGIMMWNOPJX-UHFFFAOYSA-N
MW478.69 g/mol
LogP5.08
Rot. Bonds11

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

N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide (PubChem CID 45488733) has the molecular formula C28H42N6O and a molecular weight of 478.69 g/mol. Its IUPAC name is N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
PubChem CID45488733
Molecular FormulaC28H42N6O
Molecular Weight478.69 g/mol
Exact Mass478.34
IUPAC NameN-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1
InChIInChI=1S/C28H42N6O/c1-22-11-8-9-17-34(22)18-10-16-29-28-32-21-25(27(35)31-20-24-14-6-3-7-15-24)26(33-28)30-19-23-12-4-2-5-13-23/h3,6-7,14-15,21-23H,2,4-5,8-13,16-20H2,1H3,(H,31,35)(H2,29,30,32,33)
InChIKeyMGWCGIMMWNOPJX-UHFFFAOYSA-N
XLogP5.08
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 55.08
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 N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide (CID 45488733) is N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide is CC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1.
What is the InChIKey of N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
The InChIKey is MGWCGIMMWNOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O/c1-22-11-8-9-17-34(22)18-10-16-29-28-32-21-25(27(35)31-20-24-14-6-3-7-15-24)26(33-28)30-19-23-12-4-2-5-13-23/h3,6-7,14-15,21-23H,2,4-5,8-13,16-20H2,1H3,(H,31,35)(H2,29,30,32,33).
What are the key properties of N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide has a molecular weight of 478.69 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).