5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

C19H19ClN6O2 — CID 14278798

IUPAC5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN6O2/c1-2-14-17(18(21)25-19(22)24-14)11-7-8-15(16(9-11)26(27)28)23-10-12-5-3-4-6-13(12)20/h3-9,23H,2,10H2,1H3,(H4,21,22,24,25)
InChIKeyYMNAYQDCCGHULA-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.04
Rot. Bonds6

About 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 14278798) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID14278798
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN6O2/c1-2-14-17(18(21)25-19(22)24-14)11-7-8-15(16(9-11)26(27)28)23-10-12-5-3-4-6-13(12)20/h3-9,23H,2,10H2,1H3,(H4,21,22,24,25)
InChIKeyYMNAYQDCCGHULA-UHFFFAOYSA-N
XLogP4.04
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.04
H-Bond Donors ≤ 53
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

4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate
CID 10817269
5-[4-chloro-3-[(4-chlorophenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
CID 134112066
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80785864
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
CID 119583080
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
(1R,2S,6R,7R)-4-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365005
(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365294
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (CID 14278798) is 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is YMNAYQDCCGHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-2-14-17(18(21)25-19(22)24-14)11-7-8-15(16(9-11)26(27)28)23-10-12-5-3-4-6-13(12)20/h3-9,23H,2,10H2,1H3,(H4,21,22,24,25).
What are the key properties of 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 398.85 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 14278798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).