(2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile

C16H10BrN3 — CID 15448784

IUPAC(2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile
SMILESN#C/C=C1\C=C(c2ccc(Br)cc2)N=C2C=CC=CN21
InChIInChI=1S/C16H10BrN3/c17-13-6-4-12(5-7-13)15-11-14(8-9-18)20-10-2-1-3-16(20)19-15/h1-8,10-11H/b14-8+
InChIKeyCJUDQWGGYDJQEU-RIYZIHGNSA-N
MW324.18 g/mol
LogP4.00
Rot. Bonds1

About (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile

(2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile (PubChem CID 15448784) has the molecular formula C16H10BrN3 and a molecular weight of 324.18 g/mol. Its IUPAC name is (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile
PubChem CID15448784
Molecular FormulaC16H10BrN3
Molecular Weight324.18 g/mol
Exact Mass323.01
IUPAC Name(2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile
SMILESN#C/C=C1\C=C(c2ccc(Br)cc2)N=C2C=CC=CN21
InChIInChI=1S/C16H10BrN3/c17-13-6-4-12(5-7-13)15-11-14(8-9-18)20-10-2-1-3-16(20)19-15/h1-8,10-11H/b14-8+
InChIKeyCJUDQWGGYDJQEU-RIYZIHGNSA-N
XLogP4.00
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile (CID 15448784) is (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile is N#C/C=C1\C=C(c2ccc(Br)cc2)N=C2C=CC=CN21.
What is the InChIKey of (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile?
The InChIKey is CJUDQWGGYDJQEU-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H10BrN3/c17-13-6-4-12(5-7-13)15-11-14(8-9-18)20-10-2-1-3-16(20)19-15/h1-8,10-11H/b14-8+.
What are the key properties of (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile?
(2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile has a molecular weight of 324.18 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-bromophenyl)pyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile is sourced from PubChem (CID 15448784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).