1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea

C25H36N8O — CID 22911278

IUPAC1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)ncnc1N(C)C
InChIInChI=1S/C25H36N8O/c1-5-6-10-14-27-25(34)31-22-23(28-17-29-24(22)32(3)4)26-15-11-16-33-18-30-21(19(33)2)20-12-8-7-9-13-20/h7-9,12-13,17-18H,5-6,10-11,14-16H2,1-4H3,(H,26,28,29)(H2,27,31,34)
InChIKeyQHSCQUCPUJNZSW-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.53
Rot. Bonds12

About 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea

1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea (PubChem CID 22911278) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea
PubChem CID22911278
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)ncnc1N(C)C
InChIInChI=1S/C25H36N8O/c1-5-6-10-14-27-25(34)31-22-23(28-17-29-24(22)32(3)4)26-15-11-16-33-18-30-21(19(33)2)20-12-8-7-9-13-20/h7-9,12-13,17-18H,5-6,10-11,14-16H2,1-4H3,(H,26,28,29)(H2,27,31,34)
InChIKeyQHSCQUCPUJNZSW-UHFFFAOYSA-N
XLogP4.53
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.53
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 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea?
The IUPAC name of 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea (CID 22911278) is 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea.
What is the SMILES notation for 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea?
The canonical SMILES for 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea is CCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)ncnc1N(C)C.
What is the InChIKey of 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea?
The InChIKey is QHSCQUCPUJNZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O/c1-5-6-10-14-27-25(34)31-22-23(28-17-29-24(22)32(3)4)26-15-11-16-33-18-30-21(19(33)2)20-12-8-7-9-13-20/h7-9,12-13,17-18H,5-6,10-11,14-16H2,1-4H3,(H,26,28,29)(H2,27,31,34).
What are the key properties of 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea?
1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea has a molecular weight of 464.62 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea is sourced from PubChem (CID 22911278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).