(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C14H9BrN6O3 — CID 108816774

IUPAC(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrN6O3/c15-10-7-18-14(19-8-10)17-6-9(5-16)13(22)20-11-3-1-2-4-12(11)21(23)24/h1-4,6-8H,(H,20,22)(H,17,18,19)/b9-6-
InChIKeyJLEVAYDLDPLAAR-TWGQIWQCSA-N
MW389.17 g/mol
LogP2.61
Rot. Bonds5

About (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816774) has the molecular formula C14H9BrN6O3 and a molecular weight of 389.17 g/mol. Its IUPAC name is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816774
Molecular FormulaC14H9BrN6O3
Molecular Weight389.17 g/mol
Exact Mass387.99
IUPAC Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrN6O3/c15-10-7-18-14(19-8-10)17-6-9(5-16)13(22)20-11-3-1-2-4-12(11)21(23)24/h1-4,6-8H,(H,20,22)(H,17,18,19)/b9-6-
InChIKeyJLEVAYDLDPLAAR-TWGQIWQCSA-N
XLogP2.61
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826840
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821248
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 108816774) is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is JLEVAYDLDPLAAR-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H9BrN6O3/c15-10-7-18-14(19-8-10)17-6-9(5-16)13(22)20-11-3-1-2-4-12(11)21(23)24/h1-4,6-8H,(H,20,22)(H,17,18,19)/b9-6-.
What are the key properties of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 389.17 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).