(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

C26H24N4O3 — CID 108749409

IUPAC(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C26H24N4O3/c1-4-18-6-8-20(29-24-12-17(3)27-15-28-24)13-22(18)30-25(31)10-7-19-14-33-23-9-5-16(2)11-21(23)26(19)32/h5-15H,4H2,1-3H3,(H,30,31)(H,27,28,29)/b10-7+
InChIKeyFJBHWJCXLIXQLJ-JXMROGBWSA-N
MW440.50 g/mol
LogP5.16
Rot. Bonds6

About (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108749409) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
PubChem CID108749409
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C26H24N4O3/c1-4-18-6-8-20(29-24-12-17(3)27-15-28-24)13-22(18)30-25(31)10-7-19-14-33-23-9-5-16(2)11-21(23)26(19)32/h5-15H,4H2,1-3H3,(H,30,31)(H,27,28,29)/b10-7+
InChIKeyFJBHWJCXLIXQLJ-JXMROGBWSA-N
XLogP5.16
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.16
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

(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771250
(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771243
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771246
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108749409) is (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1coc2ccc(C)cc2c1=O.
What is the InChIKey of (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is FJBHWJCXLIXQLJ-JXMROGBWSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-4-18-6-8-20(29-24-12-17(3)27-15-28-24)13-22(18)30-25(31)10-7-19-14-33-23-9-5-16(2)11-21(23)26(19)32/h5-15H,4H2,1-3H3,(H,30,31)(H,27,28,29)/b10-7+.
What are the key properties of (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 440.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108749409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).