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

C23H34N6O — CID 45488469

IUPACN-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(NCCCN2CCCC2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H34N6O/c1-18(2)15-25-21-20(22(30)26-16-19-9-4-3-5-10-19)17-27-23(28-21)24-11-8-14-29-12-6-7-13-29/h3-5,9-10,17-18H,6-8,11-16H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyYGBDEQJKATYLIN-UHFFFAOYSA-N
MW410.57 g/mol
LogP3.37
Rot. Bonds11

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

N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488469) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488469
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC NameN-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(NCCCN2CCCC2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H34N6O/c1-18(2)15-25-21-20(22(30)26-16-19-9-4-3-5-10-19)17-27-23(28-21)24-11-8-14-29-12-6-7-13-29/h3-5,9-10,17-18H,6-8,11-16H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyYGBDEQJKATYLIN-UHFFFAOYSA-N
XLogP3.37
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.37
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-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488469) is N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is CC(C)CNc1nc(NCCCN2CCCC2)ncc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is YGBDEQJKATYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-18(2)15-25-21-20(22(30)26-16-19-9-4-3-5-10-19)17-27-23(28-21)24-11-8-14-29-12-6-7-13-29/h3-5,9-10,17-18H,6-8,11-16H2,1-2H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 410.57 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).