2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C11H17N3S — CID 114738461

IUPAC2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCCSCc1ncc2c(n1)CCNC2
InChIInChI=1S/C11H17N3S/c1-2-5-15-8-11-13-7-9-6-12-4-3-10(9)14-11/h7,12H,2-6,8H2,1H3
InChIKeyPQCCCRFZKGIUPR-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.77
Rot. Bonds4

About 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114738461) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114738461
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCCSCc1ncc2c(n1)CCNC2
InChIInChI=1S/C11H17N3S/c1-2-5-15-8-11-13-7-9-6-12-4-3-10(9)14-11/h7,12H,2-6,8H2,1H3
InChIKeyPQCCCRFZKGIUPR-UHFFFAOYSA-N
XLogP1.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylmethanol;hydrochloride
CID 170900386
4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737879
2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738325
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738456
2-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 28903977
2-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 54592647
4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylmethyl)morpholine
CID 20825871
2-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;hydrochloride
CID 82022586
2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
CID 81424448
2-[(2-chlorophenoxy)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 28903971
2-(1-ethoxyethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738462
4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741083

Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114738461) is 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CCCSCc1ncc2c(n1)CCNC2.
What is the InChIKey of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is PQCCCRFZKGIUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-2-5-15-8-11-13-7-9-6-12-4-3-10(9)14-11/h7,12H,2-6,8H2,1H3.
What are the key properties of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 223.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114738461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).