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

C18H19N5S — CID 24912802

IUPAC6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1nn(-c2ccccc2)cc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C18H19N5S/c1-13-15(12-23(21-13)16-5-3-2-4-6-16)11-22-8-7-17-14(10-22)9-19-18(24)20-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,24)
InChIKeyKROJXBPMIKKHQV-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.19
Rot. Bonds3

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

6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24912802) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24912802
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1nn(-c2ccccc2)cc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C18H19N5S/c1-13-15(12-23(21-13)16-5-3-2-4-6-16)11-22-8-7-17-14(10-22)9-19-18(24)20-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,24)
InChIKeyKROJXBPMIKKHQV-UHFFFAOYSA-N
XLogP3.19
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.19
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-methyl-3-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24914860
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912193
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909547
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917106
6-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24914650
6-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913621
6-[(3-fluoro-2-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917274

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24912802) is 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Cc1nn(-c2ccccc2)cc1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is KROJXBPMIKKHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-13-15(12-23(21-13)16-5-3-2-4-6-16)11-22-8-7-17-14(10-22)9-19-18(24)20-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,24).
What are the key properties of 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3-methyl-1-phenylpyrazol-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 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24912802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).