1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea

C27H32ClN7O2 — CID 145213608

IUPAC1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea
SMILESC=CN(/N=C\C(C)NC(=O)N[C@@H](CO)c1cccc(CC)c1)c1nc(Nc2ccccc2Cl)ncc1C
InChIInChI=1S/C27H32ClN7O2/c1-5-20-10-9-11-21(14-20)24(17-36)33-27(37)31-19(4)16-30-35(6-2)25-18(3)15-29-26(34-25)32-23-13-8-7-12-22(23)28/h6-16,19,24,36H,2,5,17H2,1,3-4H3,(H,29,32,34)(H2,31,33,37)/b30-16-/t19?,24-/m0/s1
InChIKeyAGFNOBIAVGNAGG-JZVPMRMTSA-N
MW522.05 g/mol
LogP5.10
Rot. Bonds11

About 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea

1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea (PubChem CID 145213608) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea
PubChem CID145213608
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea
SMILESC=CN(/N=C\C(C)NC(=O)N[C@@H](CO)c1cccc(CC)c1)c1nc(Nc2ccccc2Cl)ncc1C
InChIInChI=1S/C27H32ClN7O2/c1-5-20-10-9-11-21(14-20)24(17-36)33-27(37)31-19(4)16-30-35(6-2)25-18(3)15-29-26(34-25)32-23-13-8-7-12-22(23)28/h6-16,19,24,36H,2,5,17H2,1,3-4H3,(H,29,32,34)(H2,31,33,37)/b30-16-/t19?,24-/m0/s1
InChIKeyAGFNOBIAVGNAGG-JZVPMRMTSA-N
XLogP5.10
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.10
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-[(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
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
4-N-(2-chlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80760295
N-benzyl-2-(2-chloroanilino)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109329583
2-(2-chloroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256148
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746
1-(2-chlorophenyl)-3-(4-ethyl-2-methylphenyl)urea
CID 71013489
2-chloro-4-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 167517679
N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258381
1-(2-ethylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895839
1-(2-hydroxy-1-phenylethyl)-3-[1-(2-methylphenyl)propan-2-yl]urea
CID 110901372

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea (CID 145213608) is 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea is C=CN(/N=C\C(C)NC(=O)N[C@@H](CO)c1cccc(CC)c1)c1nc(Nc2ccccc2Cl)ncc1C.
What is the InChIKey of 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea?
The InChIKey is AGFNOBIAVGNAGG-JZVPMRMTSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-5-20-10-9-11-21(14-20)24(17-36)33-27(37)31-19(4)16-30-35(6-2)25-18(3)15-29-26(34-25)32-23-13-8-7-12-22(23)28/h6-16,19,24,36H,2,5,17H2,1,3-4H3,(H,29,32,34)(H2,31,33,37)/b30-16-/t19?,24-/m0/s1.
What are the key properties of 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea?
1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea has a molecular weight of 522.05 g/mol, XLogP of 5.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-[[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-ethenylhydrazinylidene]propan-2-yl]-3-[(1R)-1-(3-ethylphenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 145213608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).