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

C12H19N3S — CID 114737879

IUPAC4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCCSCc1nc(C)c2c(n1)CCNC2
InChIInChI=1S/C12H19N3S/c1-3-6-16-8-12-14-9(2)10-7-13-5-4-11(10)15-12/h13H,3-8H2,1-2H3
InChIKeyKCFANSHGIOJKLS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.07
Rot. Bonds4

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

4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114737879) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114737879
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCCSCc1nc(C)c2c(n1)CCNC2
InChIInChI=1S/C12H19N3S/c1-3-6-16-8-12-14-9(2)10-7-13-5-4-11(10)15-12/h13H,3-8H2,1-2H3
InChIKeyKCFANSHGIOJKLS-UHFFFAOYSA-N
XLogP2.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.07
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

4-ethyl-2-(ethylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738526
4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741083
2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738461
2-(2-methylpropylsulfanylmethyl)-4-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114739489
4-methyl-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737875
2-(2-ethoxypropan-2-yl)-4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737893
2,3,4-trimethyl-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 20689236
2-(2-methoxybutan-2-yl)-4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737735
2-(3-ethoxypentan-3-yl)-4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737863
4-methoxy-2-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 115025312
4-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737647
N-propyl-2-(propylsulfanylmethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472513

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114737879) is 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CCCSCc1nc(C)c2c(n1)CCNC2.
What is the InChIKey of 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is KCFANSHGIOJKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-6-16-8-12-14-9(2)10-7-13-5-4-11(10)15-12/h13H,3-8H2,1-2H3.
What are the key properties of 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 237.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114737879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).