N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

C21H20BrN5O — CID 155295485

IUPACN-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C)c(Nc2ncc(C)c(Nc3cccc(Br)c3)n2)c1
InChIInChI=1S/C21H20BrN5O/c1-4-19(28)24-17-9-8-13(2)18(11-17)26-21-23-12-14(3)20(27-21)25-16-7-5-6-15(22)10-16/h4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)
InChIKeyVVOPUSGGVIMCTK-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.47
Rot. Bonds6

About N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (PubChem CID 155295485) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
PubChem CID155295485
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC NameN-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C)c(Nc2ncc(C)c(Nc3cccc(Br)c3)n2)c1
InChIInChI=1S/C21H20BrN5O/c1-4-19(28)24-17-9-8-13(2)18(11-17)26-21-23-12-14(3)20(27-21)25-16-7-5-6-15(22)10-16/h4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)
InChIKeyVVOPUSGGVIMCTK-UHFFFAOYSA-N
XLogP5.47
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (CID 155295485) is N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C)c(Nc2ncc(C)c(Nc3cccc(Br)c3)n2)c1.
What is the InChIKey of N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
The InChIKey is VVOPUSGGVIMCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c1-4-19(28)24-17-9-8-13(2)18(11-17)26-21-23-12-14(3)20(27-21)25-16-7-5-6-15(22)10-16/h4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide has a molecular weight of 438.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-bromoanilino)-5-methylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 155295485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).