(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide

C28H27N5O — CID 122297804

IUPAC(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4ccccc4C)cc3)nc(C)n2)cc1
InChIInChI=1S/C28H27N5O/c1-19-8-11-23(12-9-19)31-26-18-27(30-21(3)29-26)32-24-13-15-25(16-14-24)33-28(34)17-10-22-7-5-4-6-20(22)2/h4-18H,1-3H3,(H,33,34)(H2,29,30,31,32)/b17-10+
InChIKeyRACAVMKJUVSLRC-LICLKQGHSA-N
MW449.56 g/mol
LogP6.54
Rot. Bonds7

About (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide

(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide (PubChem CID 122297804) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide
PubChem CID122297804
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4ccccc4C)cc3)nc(C)n2)cc1
InChIInChI=1S/C28H27N5O/c1-19-8-11-23(12-9-19)31-26-18-27(30-21(3)29-26)32-24-13-15-25(16-14-24)33-28(34)17-10-22-7-5-4-6-20(22)2/h4-18H,1-3H3,(H,33,34)(H2,29,30,31,32)/b17-10+
InChIKeyRACAVMKJUVSLRC-LICLKQGHSA-N
XLogP6.54
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 56.54
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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Related Compounds

(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122297795
2-methyl-4-N-(4-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876865
(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122324349
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
(E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 122316748
N-[4-[[2-methyl-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112877053
(E)-3-(2-methylphenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 24655371
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297706
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide (CID 122297804) is (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4ccccc4C)cc3)nc(C)n2)cc1.
What is the InChIKey of (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is RACAVMKJUVSLRC-LICLKQGHSA-N. The full InChI is InChI=1S/C28H27N5O/c1-19-8-11-23(12-9-19)31-26-18-27(30-21(3)29-26)32-24-13-15-25(16-14-24)33-28(34)17-10-22-7-5-4-6-20(22)2/h4-18H,1-3H3,(H,33,34)(H2,29,30,31,32)/b17-10+.
What are the key properties of (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide?
(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 449.56 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 122297804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).