N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

C26H38N6O — CID 45488383

IUPACN-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1
InChIInChI=1S/C26H38N6O/c33-25(29-19-22-12-5-2-6-13-22)23-20-30-26(27-14-9-17-32-15-7-8-16-32)31-24(23)28-18-21-10-3-1-4-11-21/h2,5-6,12-13,20-21H,1,3-4,7-11,14-19H2,(H,29,33)(H2,27,28,30,31)
InChIKeyDWQMZKDZXSJWSP-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.30
Rot. Bonds11

About N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488383) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488383
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC NameN-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1
InChIInChI=1S/C26H38N6O/c33-25(29-19-22-12-5-2-6-13-22)23-20-30-26(27-14-9-17-32-15-7-8-16-32)31-24(23)28-18-21-10-3-1-4-11-21/h2,5-6,12-13,20-21H,1,3-4,7-11,14-19H2,(H,29,33)(H2,27,28,30,31)
InChIKeyDWQMZKDZXSJWSP-UHFFFAOYSA-N
XLogP4.30
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.30
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-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488383) is N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1.
What is the InChIKey of N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is DWQMZKDZXSJWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O/c33-25(29-19-22-12-5-2-6-13-22)23-20-30-26(27-14-9-17-32-15-7-8-16-32)31-24(23)28-18-21-10-3-1-4-11-21/h2,5-6,12-13,20-21H,1,3-4,7-11,14-19H2,(H,29,33)(H2,27,28,30,31).
What are the key properties of N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.30, 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-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).