6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C17H17N3OS — CID 24911563

IUPAC6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CCN(CC1=Cc3ccccc3OC1)C2
InChIInChI=1S/C17H17N3OS/c22-17-18-8-14-10-20(6-5-15(14)19-17)9-12-7-13-3-1-2-4-16(13)21-11-12/h1-4,7-8H,5-6,9-11H2,(H,18,19,22)
InChIKeyUXBLDFAVQRTBKG-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.97
Rot. Bonds2

About 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24911563) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24911563
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CCN(CC1=Cc3ccccc3OC1)C2
InChIInChI=1S/C17H17N3OS/c22-17-18-8-14-10-20(6-5-15(14)19-17)9-12-7-13-3-1-2-4-16(13)21-11-12/h1-4,7-8H,5-6,9-11H2,(H,18,19,22)
InChIKeyUXBLDFAVQRTBKG-UHFFFAOYSA-N
XLogP2.97
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909652
6-[[2-(Difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929332
6-[(2-Fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[[2-(Trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929878
6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
CID 106517078
5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione
CID 106519313
5-fluoro-6-(2-propoxyphenyl)-1H-pyrimidine-2-thione
CID 106521557
2-Phenyl-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione
CID 13490960
2-Pentyl-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione
CID 88673115
spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione
CID 11572774
4-Chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24910366
6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24911227

Frequently Asked Questions

What is the IUPAC name of 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24911563) is 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is S=c1ncc2c([nH]1)CCN(CC1=Cc3ccccc3OC1)C2.
What is the InChIKey of 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is UXBLDFAVQRTBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c22-17-18-8-14-10-20(6-5-15(14)19-17)9-12-7-13-3-1-2-4-16(13)21-11-12/h1-4,7-8H,5-6,9-11H2,(H,18,19,22).
What are the key properties of 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 311.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24911563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).