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

C29H38N6O — CID 45488608

IUPACN-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1
InChIInChI=1S/C29H38N6O/c1-23-11-8-9-19-35(23)20-10-17-31-29-33-22-26(28(36)32-21-25-14-6-3-7-15-25)27(34-29)30-18-16-24-12-4-2-5-13-24/h2-7,12-15,22-23H,8-11,16-21H2,1H3,(H,32,36)(H2,30,31,33,34)
InChIKeyGJFZWCUXXYOOFP-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.74
Rot. Bonds12

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

N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 45488608) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
PubChem CID45488608
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC NameN-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1
InChIInChI=1S/C29H38N6O/c1-23-11-8-9-19-35(23)20-10-17-31-29-33-22-26(28(36)32-21-25-14-6-3-7-15-25)27(34-29)30-18-16-24-12-4-2-5-13-24/h2-7,12-15,22-23H,8-11,16-21H2,1H3,(H,32,36)(H2,30,31,33,34)
InChIKeyGJFZWCUXXYOOFP-UHFFFAOYSA-N
XLogP4.74
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.74
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-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 45488608) is N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is CC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is GJFZWCUXXYOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-23-11-8-9-19-35(23)20-10-17-31-29-33-22-26(28(36)32-21-25-14-6-3-7-15-25)27(34-29)30-18-16-24-12-4-2-5-13-24/h2-7,12-15,22-23H,8-11,16-21H2,1H3,(H,32,36)(H2,30,31,33,34).
What are the key properties of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).