4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide

C20H20N6O4 — CID 21081000

IUPAC4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
SMILESCN(CCO)c1nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-25(11-12-27)18-17(26(29)30)13-21-20(24-18)23-16-9-7-14(8-10-16)19(28)22-15-5-3-2-4-6-15/h2-10,13,27H,11-12H2,1H3,(H,22,28)(H,21,23,24)
InChIKeyFCKRJOUJUVPUCF-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.81
Rot. Bonds8

About 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide

4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide (PubChem CID 21081000) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
PubChem CID21081000
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
SMILESCN(CCO)c1nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-25(11-12-27)18-17(26(29)30)13-21-20(24-18)23-16-9-7-14(8-10-16)19(28)22-15-5-3-2-4-6-15/h2-10,13,27H,11-12H2,1H3,(H,22,28)(H,21,23,24)
InChIKeyFCKRJOUJUVPUCF-UHFFFAOYSA-N
XLogP2.81
TPSA133.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
CID 121013586
2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
CID 21080968
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966
N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide
CID 58748714
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
2-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)-methylamino]ethanol
CID 67518527
5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide
CID 141227765

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide?
The IUPAC name of 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide (CID 21081000) is 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide?
The canonical SMILES for 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide is CN(CCO)c1nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide?
The InChIKey is FCKRJOUJUVPUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-25(11-12-27)18-17(26(29)30)13-21-20(24-18)23-16-9-7-14(8-10-16)19(28)22-15-5-3-2-4-6-15/h2-10,13,27H,11-12H2,1H3,(H,22,28)(H,21,23,24).
What are the key properties of 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide?
4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide has a molecular weight of 408.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide is sourced from PubChem (CID 21081000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).