(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide

C21H26N6O3 — CID 23027403

IUPAC(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C21H26N6O3/c1-26(2)19-13-14-22-21(25-19)24-17-8-6-16(7-9-17)23-20(28)12-5-15-3-10-18(11-4-15)27(29)30/h3-5,10-14,16-17H,6-9H2,1-2H3,(H,23,28)(H,22,24,25)/b12-5+
InChIKeyVHZORDFTGSHQEZ-LFYBBSHMSA-N
MW410.48 g/mol
LogP3.00
Rot. Bonds7

About (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 23027403) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID23027403
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C21H26N6O3/c1-26(2)19-13-14-22-21(25-19)24-17-8-6-16(7-9-17)23-20(28)12-5-15-3-10-18(11-4-15)27(29)30/h3-5,10-14,16-17H,6-9H2,1-2H3,(H,23,28)(H,22,24,25)/b12-5+
InChIKeyVHZORDFTGSHQEZ-LFYBBSHMSA-N
XLogP3.00
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

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Related Compounds

Ff-10101
CID 90052320
2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108889
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
8-Ethyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330199
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 45
CID 5330231

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide (CID 23027403) is (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide is CN(C)c1ccnc(NC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VHZORDFTGSHQEZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-26(2)19-13-14-22-21(25-19)24-17-8-6-16(7-9-17)23-20(28)12-5-15-3-10-18(11-4-15)27(29)30/h3-5,10-14,16-17H,6-9H2,1-2H3,(H,23,28)(H,22,24,25)/b12-5+.
What are the key properties of (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 410.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 23027403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).