2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C12H11ClN4S — CID 106482764

IUPAC2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(-c2ncccc2Cl)[nH]c2c1CNCC2
InChIInChI=1S/C12H11ClN4S/c13-8-2-1-4-15-10(8)11-16-9-3-5-14-6-7(9)12(18)17-11/h1-2,4,14H,3,5-6H2,(H,16,17,18)
InChIKeyRPFSSOMBVMGQPR-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.50
Rot. Bonds1

About 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482764) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482764
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(-c2ncccc2Cl)[nH]c2c1CNCC2
InChIInChI=1S/C12H11ClN4S/c13-8-2-1-4-15-10(8)11-16-9-3-5-14-6-7(9)12(18)17-11/h1-2,4,14H,3,5-6H2,(H,16,17,18)
InChIKeyRPFSSOMBVMGQPR-UHFFFAOYSA-N
XLogP2.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482764) is 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is S=c1nc(-c2ncccc2Cl)[nH]c2c1CNCC2.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is RPFSSOMBVMGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c13-8-2-1-4-15-10(8)11-16-9-3-5-14-6-7(9)12(18)17-11/h1-2,4,14H,3,5-6H2,(H,16,17,18).
What are the key properties of 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 278.77 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).