4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

C13H19N5O2S — CID 155124616

IUPAC4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)CC3)n1)CCNC2
InChIInChI=1S/C13H19N5O2S/c1-21-12-15-10-8-14-3-2-9(10)11(16-12)17-4-6-18(7-5-17)13(19)20/h14H,2-8H2,1H3,(H,19,20)
InChIKeyBOCNRQCMVLUFCO-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.64
Rot. Bonds2

About 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 155124616) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID155124616
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)CC3)n1)CCNC2
InChIInChI=1S/C13H19N5O2S/c1-21-12-15-10-8-14-3-2-9(10)11(16-12)17-4-6-18(7-5-17)13(19)20/h14H,2-8H2,1H3,(H,19,20)
InChIKeyBOCNRQCMVLUFCO-UHFFFAOYSA-N
XLogP0.64
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (CID 155124616) is 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)CC3)n1)CCNC2.
What is the InChIKey of 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is BOCNRQCMVLUFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-21-12-15-10-8-14-3-2-9(10)11(16-12)17-4-6-18(7-5-17)13(19)20/h14H,2-8H2,1H3,(H,19,20).
What are the key properties of 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 309.40 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155124616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).