[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid

C19H15N5O2 — CID 69159182

IUPAC[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid
SMILESNc1ncnc(N)c1C#Cc1ccc(N(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H15N5O2/c20-17-16(18(21)23-12-22-17)11-8-13-6-9-15(10-7-13)24(19(25)26)14-4-2-1-3-5-14/h1-7,9-10,12H,(H,25,26)(H4,20,21,22,23)
InChIKeyWODWTMCBFSYJOC-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.86
Rot. Bonds2

About [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid

[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid (PubChem CID 69159182) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid
PubChem CID69159182
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid
SMILESNc1ncnc(N)c1C#Cc1ccc(N(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H15N5O2/c20-17-16(18(21)23-12-22-17)11-8-13-6-9-15(10-7-13)24(19(25)26)14-4-2-1-3-5-14/h1-7,9-10,12H,(H,25,26)(H4,20,21,22,23)
InChIKeyWODWTMCBFSYJOC-UHFFFAOYSA-N
XLogP2.86
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 174501306
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
cobalt;bis(diphenylcarbamic acid)
CID 155679078
1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 175248485
6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine
CID 23646786
5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid
CID 132915861
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 59744301
N-[4-(N-acetylanilino)phenyl]-N-phenylacetamide
CID 14470893
(4-methylphenyl)-[4-(N-(4-methylphenyl)anilino)phenyl]carbamic acid
CID 67427194
[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate
CID 87801243
1,1-diphenylurea
CID 174849888
(5-methyl-3-pyridinyl)-phenylcarbamic acid
CID 66885167

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid?
The IUPAC name of [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid (CID 69159182) is [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid.
What is the SMILES notation for [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid?
The canonical SMILES for [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid is Nc1ncnc(N)c1C#Cc1ccc(N(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid?
The InChIKey is WODWTMCBFSYJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c20-17-16(18(21)23-12-22-17)11-8-13-6-9-15(10-7-13)24(19(25)26)14-4-2-1-3-5-14/h1-7,9-10,12H,(H,25,26)(H4,20,21,22,23).
What are the key properties of [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid?
[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid has a molecular weight of 345.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-phenylcarbamic acid is sourced from PubChem (CID 69159182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).