1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea

C19H14FN5O — CID 11739499

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
SMILESNc1ncc(C#Cc2cccc(NC(=O)Nc3ccccc3F)c2)cn1
InChIInChI=1S/C19H14FN5O/c20-16-6-1-2-7-17(16)25-19(26)24-15-5-3-4-13(10-15)8-9-14-11-22-18(21)23-12-14/h1-7,10-12H,(H2,21,22,23)(H2,24,25,26)
InChIKeyKKNFBFMMFHZZLY-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.24
Rot. Bonds2

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 11739499) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
PubChem CID11739499
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
SMILESNc1ncc(C#Cc2cccc(NC(=O)Nc3ccccc3F)c2)cn1
InChIInChI=1S/C19H14FN5O/c20-16-6-1-2-7-17(16)25-19(26)24-15-5-3-4-13(10-15)8-9-14-11-22-18(21)23-12-14/h1-7,10-12H,(H2,21,22,23)(H2,24,25,26)
InChIKeyKKNFBFMMFHZZLY-UHFFFAOYSA-N
XLogP3.24
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 11371040
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 87800805
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
CID 59198275
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 59198271
1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
CID 11167130
1-(3-amino-4-chlorophenyl)-3-(2-fluorophenyl)urea
CID 16772839
4-[(2-fluorophenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651767
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
CID 11191490
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea (CID 11739499) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea is Nc1ncc(C#Cc2cccc(NC(=O)Nc3ccccc3F)c2)cn1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is KKNFBFMMFHZZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O/c20-16-6-1-2-7-17(16)25-19(26)24-15-5-3-4-13(10-15)8-9-14-11-22-18(21)23-12-14/h1-7,10-12H,(H2,21,22,23)(H2,24,25,26).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 347.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 11739499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).