phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate

C19H14N4O2 — CID 11336469

IUPACphenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
SMILESNc1ncc(C#Cc2cccc(NC(=O)Oc3ccccc3)c2)cn1
InChIInChI=1S/C19H14N4O2/c20-18-21-12-15(13-22-18)10-9-14-5-4-6-16(11-14)23-19(24)25-17-7-2-1-3-8-17/h1-8,11-13H,(H,23,24)(H2,20,21,22)
InChIKeyFATFFXNQTXKWKM-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.07
Rot. Bonds2

About phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate

phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate (PubChem CID 11336469) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
PubChem CID11336469
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Namephenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
SMILESNc1ncc(C#Cc2cccc(NC(=O)Oc3ccccc3)c2)cn1
InChIInChI=1S/C19H14N4O2/c20-18-21-12-15(13-22-18)10-9-14-5-4-6-16(11-14)23-19(24)25-17-7-2-1-3-8-17/h1-8,11-13H,(H,23,24)(H2,20,21,22)
InChIKeyFATFFXNQTXKWKM-UHFFFAOYSA-N
XLogP3.07
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
CID 11739499
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]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 59198271
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
CID 59198275
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247
phenyl N-(3-pyridin-2-yloxyphenyl)carbamate;3-pyridin-2-yloxyaniline
CID 167710607
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-phenoxycarbonylanilino] carbonochloridate
CID 87801243

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate?
The IUPAC name of phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate (CID 11336469) is phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate?
The canonical SMILES for phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate is Nc1ncc(C#Cc2cccc(NC(=O)Oc3ccccc3)c2)cn1.
What is the InChIKey of phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate?
The InChIKey is FATFFXNQTXKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c20-18-21-12-15(13-22-18)10-9-14-5-4-6-16(11-14)23-19(24)25-17-7-2-1-3-8-17/h1-8,11-13H,(H,23,24)(H2,20,21,22).
What are the key properties of phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate?
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate has a molecular weight of 330.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate is sourced from PubChem (CID 11336469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).