(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide

C18H22ClN5O — CID 122325502

IUPAC(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESCCNc1nc(C)cc(NCCNC(=O)/C=C/c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN5O/c1-3-20-18-23-13(2)12-16(24-18)21-10-11-22-17(25)9-6-14-4-7-15(19)8-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,20,21,23,24)/b9-6+
InChIKeyDUROALYBPANKOF-RMKNXTFCSA-N
MW359.86 g/mol
LogP3.11
Rot. Bonds8

About (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 122325502) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
PubChem CID122325502
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESCCNc1nc(C)cc(NCCNC(=O)/C=C/c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN5O/c1-3-20-18-23-13(2)12-16(24-18)21-10-11-22-17(25)9-6-14-4-7-15(19)8-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,20,21,23,24)/b9-6+
InChIKeyDUROALYBPANKOF-RMKNXTFCSA-N
XLogP3.11
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-phenylprop-2-enamide
CID 122324470
1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
CID 122325314
2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 122325285
1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122325548
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 56700210
4-acetyl-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325518
4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325605
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
ethyl 3-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]propanoate
CID 80816143
(E)-3-(4-chlorophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122296192
(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122290942
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide (CID 122325502) is (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide is CCNc1nc(C)cc(NCCNC(=O)/C=C/c2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The InChIKey is DUROALYBPANKOF-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-3-20-18-23-13(2)12-16(24-18)21-10-11-22-17(25)9-6-14-4-7-15(19)8-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,20,21,23,24)/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 359.86 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122325502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).