2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C18H22N6O — CID 14338593

IUPAC2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CCCCNc1ncc(Cc2cccnc2)c(=O)[nH]1
InChIInChI=1S/C18H22N6O/c1-13-16(23-12-22-13)6-2-3-8-20-18-21-11-15(17(25)24-18)9-14-5-4-7-19-10-14/h4-5,7,10-12H,2-3,6,8-9H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKeyUNUAXIUUDSLIGI-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.22
Rot. Bonds8

About 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 14338593) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID14338593
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CCCCNc1ncc(Cc2cccnc2)c(=O)[nH]1
InChIInChI=1S/C18H22N6O/c1-13-16(23-12-22-13)6-2-3-8-20-18-21-11-15(17(25)24-18)9-14-5-4-7-19-10-14/h4-5,7,10-12H,2-3,6,8-9H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKeyUNUAXIUUDSLIGI-UHFFFAOYSA-N
XLogP2.22
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methoxy-3-pyridinyl)methyl]-2-[3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylamino]-1H-pyrimidin-6-one
CID 23349246
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 23346180
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
CID 23349301
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(2-pyridin-3-ylpropyl)-1H-pyrimidin-6-one
CID 23349229
2-(3-aminopropylamino)-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 14397373
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-one
CID 3078849
5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
CID 13137370
5-(furan-2-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 14338590
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 12951553
2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470272
5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one
CID 54139818
5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23349279

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 14338593) is 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is Cc1[nH]cnc1CCCCNc1ncc(Cc2cccnc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is UNUAXIUUDSLIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-16(23-12-22-13)6-2-3-8-20-18-21-11-15(17(25)24-18)9-14-5-4-7-19-10-14/h4-5,7,10-12H,2-3,6,8-9H2,1H3,(H,22,23)(H2,20,21,24,25).
What are the key properties of 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 338.42 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 14338593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).