3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C14H14N4O2S — CID 76908900

IUPAC3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESNc1cc(N)nc(SCc2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C14H14N4O2S/c15-11-7-12(16)18-14(17-11)21-8-10-3-1-2-9(6-10)4-5-13(19)20/h1-7H,8H2,(H,19,20)(H4,15,16,17,18)
InChIKeyKNYNQZJUISQLHP-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.03
Rot. Bonds5

About 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908900) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908900
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESNc1cc(N)nc(SCc2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C14H14N4O2S/c15-11-7-12(16)18-14(17-11)21-8-10-3-1-2-9(6-10)4-5-13(19)20/h1-7H,8H2,(H,19,20)(H4,15,16,17,18)
InChIKeyKNYNQZJUISQLHP-UHFFFAOYSA-N
XLogP2.03
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383362
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908959
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225
3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112394
6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 18799746
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7570194
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908900) is 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is Nc1cc(N)nc(SCc2cccc(C=CC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is KNYNQZJUISQLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-11-7-12(16)18-14(17-11)21-8-10-3-1-2-9(6-10)4-5-13(19)20/h1-7H,8H2,(H,19,20)(H4,15,16,17,18).
What are the key properties of 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).