6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C18H19N5S — CID 24912193

IUPAC6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CCN(Cc1cncn1Cc1ccccc1)C2
InChIInChI=1S/C18H19N5S/c24-18-20-8-15-11-22(7-6-17(15)21-18)12-16-9-19-13-23(16)10-14-4-2-1-3-5-14/h1-5,8-9,13H,6-7,10-12H2,(H,20,21,24)
InChIKeyBCPBMQVTVQBJGN-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.94
Rot. Bonds4

About 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24912193) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24912193
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CCN(Cc1cncn1Cc1ccccc1)C2
InChIInChI=1S/C18H19N5S/c24-18-20-8-15-11-22(7-6-17(15)21-18)12-16-9-19-13-23(16)10-14-4-2-1-3-5-14/h1-5,8-9,13H,6-7,10-12H2,(H,20,21,24)
InChIKeyBCPBMQVTVQBJGN-UHFFFAOYSA-N
XLogP2.94
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917043
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
1-benzyl-4-[(3-benzylimidazol-4-yl)methyl]piperazine
CID 154747305
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912802
6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24914860
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24915742
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(3-fluoro-2-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917274
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909547
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345

Frequently Asked Questions

What is the IUPAC name of 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24912193) is 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is S=c1ncc2c([nH]1)CCN(Cc1cncn1Cc1ccccc1)C2.
What is the InChIKey of 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is BCPBMQVTVQBJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c24-18-20-8-15-11-22(7-6-17(15)21-18)12-16-9-19-13-23(16)10-14-4-2-1-3-5-14/h1-5,8-9,13H,6-7,10-12H2,(H,20,21,24).
What are the key properties of 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 337.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24912193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).