2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol

C25H22ClN5O3 — CID 21080968

IUPAC2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N(Cc1ccccc1)C(CO)c1ccccc1
InChIInChI=1S/C25H22ClN5O3/c26-20-11-13-21(14-12-20)28-25-27-15-22(31(33)34)24(29-25)30(16-18-7-3-1-4-8-18)23(17-32)19-9-5-2-6-10-19/h1-15,23,32H,16-17H2,(H,27,28,29)
InChIKeyITVAKFOBYVEBAF-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.52
Rot. Bonds9

About 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol

2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 21080968) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID21080968
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Name2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N(Cc1ccccc1)C(CO)c1ccccc1
InChIInChI=1S/C25H22ClN5O3/c26-20-11-13-21(14-12-20)28-25-27-15-22(31(33)34)24(29-25)30(16-18-7-3-1-4-8-18)23(17-32)19-9-5-2-6-10-19/h1-15,23,32H,16-17H2,(H,27,28,29)
InChIKeyITVAKFOBYVEBAF-UHFFFAOYSA-N
XLogP5.52
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
CID 21080749
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
CID 21081000
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 68580617
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
N-benzyl-2-(4-chloroanilino)-N-methylpyrimidine-5-carboxamide
CID 109256684
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol (CID 21080968) is 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol is O=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N(Cc1ccccc1)C(CO)c1ccccc1.
What is the InChIKey of 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is ITVAKFOBYVEBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c26-20-11-13-21(14-12-20)28-25-27-15-22(31(33)34)24(29-25)30(16-18-7-3-1-4-8-18)23(17-32)19-9-5-2-6-10-19/h1-15,23,32H,16-17H2,(H,27,28,29).
What are the key properties of 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol?
2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 475.94 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 21080968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).