1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea

C24H24Cl2FN7O2 — CID 146658772

IUPAC1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea
SMILESC=NN(/C=C(\C)NC(=O)N[C@@H](CO)c1cccc(Cl)c1)c1nc(Nc2ccc(F)cc2Cl)ncc1C
InChIInChI=1S/C24H24Cl2FN7O2/c1-14-11-29-23(31-20-8-7-18(27)10-19(20)26)33-22(14)34(28-3)12-15(2)30-24(36)32-21(13-35)16-5-4-6-17(25)9-16/h4-12,21,35H,3,13H2,1-2H3,(H,29,31,33)(H2,30,32,36)/b15-12+/t21-/m0/s1
InChIKeyAZGKSOMQWKIIFW-NKSQBSFPSA-N
MW532.41 g/mol
LogP5.29
Rot. Bonds9

About 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea

1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea (PubChem CID 146658772) has the molecular formula C24H24Cl2FN7O2 and a molecular weight of 532.41 g/mol. Its IUPAC name is 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea
PubChem CID146658772
Molecular FormulaC24H24Cl2FN7O2
Molecular Weight532.41 g/mol
Exact Mass531.14
IUPAC Name1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea
SMILESC=NN(/C=C(\C)NC(=O)N[C@@H](CO)c1cccc(Cl)c1)c1nc(Nc2ccc(F)cc2Cl)ncc1C
InChIInChI=1S/C24H24Cl2FN7O2/c1-14-11-29-23(31-20-8-7-18(27)10-19(20)26)33-22(14)34(28-3)12-15(2)30-24(36)32-21(13-35)16-5-4-6-17(25)9-16/h4-12,21,35H,3,13H2,1-2H3,(H,29,31,33)(H2,30,32,36)/b15-12+/t21-/m0/s1
InChIKeyAZGKSOMQWKIIFW-NKSQBSFPSA-N
XLogP5.29
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea
CID 145213608
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
CID 145213430
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)benzamide
CID 68513544
7-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-2-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610646
2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol
CID 170154042
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea
CID 51945133
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610704
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 69424569
N-(2-chloro-4-fluorophenyl)-2-[1-(3-chlorophenyl)ethylamino]propanamide
CID 78636483
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
CID 154832763

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea (CID 146658772) is 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea is C=NN(/C=C(\C)NC(=O)N[C@@H](CO)c1cccc(Cl)c1)c1nc(Nc2ccc(F)cc2Cl)ncc1C.
What is the InChIKey of 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea?
The InChIKey is AZGKSOMQWKIIFW-NKSQBSFPSA-N. The full InChI is InChI=1S/C24H24Cl2FN7O2/c1-14-11-29-23(31-20-8-7-18(27)10-19(20)26)33-22(14)34(28-3)12-15(2)30-24(36)32-21(13-35)16-5-4-6-17(25)9-16/h4-12,21,35H,3,13H2,1-2H3,(H,29,31,33)(H2,30,32,36)/b15-12+/t21-/m0/s1.
What are the key properties of 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea?
1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea has a molecular weight of 532.41 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]prop-1-en-2-yl]-3-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 146658772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).