2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide

C19H31N7O — CID 45489169

IUPAC2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NCC(C)C
InChIInChI=1S/C19H31N7O/c1-14(2)10-22-17-16(18(27)23-11-15(3)4)12-24-19(25-17)21-6-5-8-26-9-7-20-13-26/h7,9,12-15H,5-6,8,10-11H2,1-4H3,(H,23,27)(H2,21,22,24,25)
InChIKeyXYQMQPPIAHNQFG-UHFFFAOYSA-N
MW373.51 g/mol
LogP2.63
Rot. Bonds11

About 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide

2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45489169) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
PubChem CID45489169
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NCC(C)C
InChIInChI=1S/C19H31N7O/c1-14(2)10-22-17-16(18(27)23-11-15(3)4)12-24-19(25-17)21-6-5-8-26-9-7-20-13-26/h7,9,12-15H,5-6,8,10-11H2,1-4H3,(H,23,27)(H2,21,22,24,25)
InChIKeyXYQMQPPIAHNQFG-UHFFFAOYSA-N
XLogP2.63
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (CID 45489169) is 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NCC(C)C.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is XYQMQPPIAHNQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O/c1-14(2)10-22-17-16(18(27)23-11-15(3)4)12-24-19(25-17)21-6-5-8-26-9-7-20-13-26/h7,9,12-15H,5-6,8,10-11H2,1-4H3,(H,23,27)(H2,21,22,24,25).
What are the key properties of 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 373.51 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45489169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).