4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine

C20H20ClN5O4 — CID 23484937

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN5O4/c1-11-5-6-13(7-12(11)2)24-19-18(26(27)28)20(23-10-22-19)25-15-8-14(21)16(29-3)9-17(15)30-4/h5-10H,1-4H3,(H2,22,23,24,25)
InChIKeyONPZASIVKYPLAC-UHFFFAOYSA-N
MW429.86 g/mol
LogP5.16
Rot. Bonds7

About 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23484937) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23484937
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN5O4/c1-11-5-6-13(7-12(11)2)24-19-18(26(27)28)20(23-10-22-19)25-15-8-14(21)16(29-3)9-17(15)30-4/h5-10H,1-4H3,(H2,22,23,24,25)
InChIKeyONPZASIVKYPLAC-UHFFFAOYSA-N
XLogP5.16
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.16
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531105
N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22537305
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525814
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23484937) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ONPZASIVKYPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-11-5-6-13(7-12(11)2)24-19-18(26(27)28)20(23-10-22-19)25-15-8-14(21)16(29-3)9-17(15)30-4/h5-10H,1-4H3,(H2,22,23,24,25).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 429.86 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).