6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H19N5OS — CID 135943558

IUPAC6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1cc(CN2CCc3nc(SC)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C14H19N5OS/c1-3-19-8-10(6-15-19)7-18-5-4-12-11(9-18)13(20)17-14(16-12)21-2/h6,8H,3-5,7,9H2,1-2H3,(H,16,17,20)
InChIKeyDVMZKBOUNIHXRN-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.27
Rot. Bonds4

About 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943558) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943558
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1cc(CN2CCc3nc(SC)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C14H19N5OS/c1-3-19-8-10(6-15-19)7-18-5-4-12-11(9-18)13(20)17-14(16-12)21-2/h6,8H,3-5,7,9H2,1-2H3,(H,16,17,20)
InChIKeyDVMZKBOUNIHXRN-UHFFFAOYSA-N
XLogP1.27
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943558) is 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1cc(CN2CCc3nc(SC)[nH]c(=O)c3C2)cn1.
What is the InChIKey of 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DVMZKBOUNIHXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-19-8-10(6-15-19)7-18-5-4-12-11(9-18)13(20)17-14(16-12)21-2/h6,8H,3-5,7,9H2,1-2H3,(H,16,17,20).
What are the key properties of 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 305.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).