6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C20H20ClN5O4 — CID 23478328

IUPAC6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN5O4/c1-4-25(13-8-6-5-7-9-13)20-18(26(27)28)19(22-12-23-20)24-15-10-14(21)16(29-2)11-17(15)30-3/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyMLJTYXPGGQJJSD-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.96
Rot. Bonds8

About 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 23478328) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID23478328
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN5O4/c1-4-25(13-8-6-5-7-9-13)20-18(26(27)28)19(22-12-23-20)24-15-10-14(21)16(29-2)11-17(15)30-3/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyMLJTYXPGGQJJSD-UHFFFAOYSA-N
XLogP4.96
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
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

6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477672
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531105
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23478300
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 23478328) is 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is CCN(c1ccccc1)c1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is MLJTYXPGGQJJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-4-25(13-8-6-5-7-9-13)20-18(26(27)28)19(22-12-23-20)24-15-10-14(21)16(29-2)11-17(15)30-3/h5-12H,4H2,1-3H3,(H,22,23,24).
What are the key properties of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 429.86 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).