4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C16H17N5O3S — CID 135516987

IUPAC4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)no1
InChIInChI=1S/C16H17N5O3S/c1-8-4-11(10(3)21(8)14-5-9(2)24-20-14)12(22)7-25-16-18-13(17)6-15(23)19-16/h4-6H,7H2,1-3H3,(H3,17,18,19,23)
InChIKeyZUCOBBNKBAOHTA-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.03
Rot. Bonds5

About 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135516987) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135516987
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)no1
InChIInChI=1S/C16H17N5O3S/c1-8-4-11(10(3)21(8)14-5-9(2)24-20-14)12(22)7-25-16-18-13(17)6-15(23)19-16/h4-6H,7H2,1-3H3,(H3,17,18,19,23)
InChIKeyZUCOBBNKBAOHTA-UHFFFAOYSA-N
XLogP2.03
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135516987) is 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(-n2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)no1.
What is the InChIKey of 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZUCOBBNKBAOHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-8-4-11(10(3)21(8)14-5-9(2)24-20-14)12(22)7-25-16-18-13(17)6-15(23)19-16/h4-6H,7H2,1-3H3,(H3,17,18,19,23).
What are the key properties of 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 359.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135516987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).