2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid

C14H15N3O3S — CID 136846961

IUPAC2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O3S/c1-8(13(19)20)10-4-2-9(3-5-10)7-21-14-16-11(15)6-12(18)17-14/h2-6,8H,7H2,1H3,(H,19,20)(H3,15,16,17,18)
InChIKeyAOXMGNIMKKRTJX-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 136846961) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID136846961
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O3S/c1-8(13(19)20)10-4-2-9(3-5-10)7-21-14-16-11(15)6-12(18)17-14/h2-6,8H,7H2,1H3,(H,19,20)(H3,15,16,17,18)
InChIKeyAOXMGNIMKKRTJX-UHFFFAOYSA-N
XLogP1.83
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
CID 155552722
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136712481
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid (CID 136846961) is 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is AOXMGNIMKKRTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8(13(19)20)10-4-2-9(3-5-10)7-21-14-16-11(15)6-12(18)17-14/h2-6,8H,7H2,1H3,(H,19,20)(H3,15,16,17,18).
What are the key properties of 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 136846961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).