(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide

C27H33N5O2 — CID 163730802

IUPAC(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide
SMILESCCCCN(C)C(=O)/C=C/c1cc(C)c(Oc2ccnc(Nc3ccc(NC)cc3)n2)c(C)c1
InChIInChI=1S/C27H33N5O2/c1-6-7-16-32(5)25(33)13-8-21-17-19(2)26(20(3)18-21)34-24-14-15-29-27(31-24)30-23-11-9-22(28-4)10-12-23/h8-15,17-18,28H,6-7,16H2,1-5H3,(H,29,30,31)/b13-8+
InChIKeyKZJGHZSEUPRSEA-MDWZMJQESA-N
MW459.59 g/mol
LogP5.94
Rot. Bonds10

About (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide

(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide (PubChem CID 163730802) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide
PubChem CID163730802
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide
SMILESCCCCN(C)C(=O)/C=C/c1cc(C)c(Oc2ccnc(Nc3ccc(NC)cc3)n2)c(C)c1
InChIInChI=1S/C27H33N5O2/c1-6-7-16-32(5)25(33)13-8-21-17-19(2)26(20(3)18-21)34-24-14-15-29-27(31-24)30-23-11-9-22(28-4)10-12-23/h8-15,17-18,28H,6-7,16H2,1-5H3,(H,29,30,31)/b13-8+
InChIKeyKZJGHZSEUPRSEA-MDWZMJQESA-N
XLogP5.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide
CID 109312384
4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 162651489
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
CID 175181474
(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
CID 177371183
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid
CID 115974108
4-(4-chloro-2,6-dimethylphenoxy)-N-methylpyrimidin-2-amine
CID 80863471
5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 175176125
4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 143876816
N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide
CID 109312393
2-(3-acetamidoanilino)-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109312376
2-(4-bromo-3-methylanilino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263948
methyl 4-[[5-[butyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109263930

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide (CID 163730802) is (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide is CCCCN(C)C(=O)/C=C/c1cc(C)c(Oc2ccnc(Nc3ccc(NC)cc3)n2)c(C)c1.
What is the InChIKey of (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide?
The InChIKey is KZJGHZSEUPRSEA-MDWZMJQESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-6-7-16-32(5)25(33)13-8-21-17-19(2)26(20(3)18-21)34-24-14-15-29-27(31-24)30-23-11-9-22(28-4)10-12-23/h8-15,17-18,28H,6-7,16H2,1-5H3,(H,29,30,31)/b13-8+.
What are the key properties of (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide?
(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide has a molecular weight of 459.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 163730802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).