2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid

C13H16N4O3S — CID 43656672

IUPAC2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
SMILESCc1cc(=O)n2nc(CN(CC(=O)O)CC3CC3)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-4-11(18)17-13(14-8)21-10(15-17)6-16(7-12(19)20)5-9-2-3-9/h4,9H,2-3,5-7H2,1H3,(H,19,20)
InChIKeyBGBCBEDBSYCMGT-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.76
Rot. Bonds6

About 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid

2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid (PubChem CID 43656672) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
PubChem CID43656672
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
SMILESCc1cc(=O)n2nc(CN(CC(=O)O)CC3CC3)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-4-11(18)17-13(14-8)21-10(15-17)6-16(7-12(19)20)5-9-2-3-9/h4,9H,2-3,5-7H2,1H3,(H,19,20)
InChIKeyBGBCBEDBSYCMGT-UHFFFAOYSA-N
XLogP0.76
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid (CID 43656672) is 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid is Cc1cc(=O)n2nc(CN(CC(=O)O)CC3CC3)sc2n1.
What is the InChIKey of 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The InChIKey is BGBCBEDBSYCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-4-11(18)17-13(14-8)21-10(15-17)6-16(7-12(19)20)5-9-2-3-9/h4,9H,2-3,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 43656672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).