2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine

C19H14ClN3 — CID 21083742

IUPAC2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine
SMILESClc1nccc(N(CC#Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H14ClN3/c20-19-21-14-13-18(22-19)23(17-11-5-2-6-12-17)15-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-14H,15H2
InChIKeyQZFNWDUZEMKSOB-UHFFFAOYSA-N
MW319.80 g/mol
LogP4.32
Rot. Bonds3

About 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine

2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine (PubChem CID 21083742) has the molecular formula C19H14ClN3 and a molecular weight of 319.80 g/mol. Its IUPAC name is 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine
PubChem CID21083742
Molecular FormulaC19H14ClN3
Molecular Weight319.80 g/mol
Exact Mass319.09
IUPAC Name2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine
SMILESClc1nccc(N(CC#Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H14ClN3/c20-19-21-14-13-18(22-19)23(17-11-5-2-6-12-17)15-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-14H,15H2
InChIKeyQZFNWDUZEMKSOB-UHFFFAOYSA-N
XLogP4.32
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine (CID 21083742) is 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine is Clc1nccc(N(CC#Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine?
The InChIKey is QZFNWDUZEMKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3/c20-19-21-14-13-18(22-19)23(17-11-5-2-6-12-17)15-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-14H,15H2.
What are the key properties of 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine?
2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine has a molecular weight of 319.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine is sourced from PubChem (CID 21083742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).