6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C21H22ClN5O4 — CID 23484611

IUPAC6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3cc(Cl)ccc3OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22ClN5O4/c1-3-4-11-31-16-8-6-15(7-9-16)25-20-19(27(28)29)21(24-13-23-20)26-17-12-14(22)5-10-18(17)30-2/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyAFKSUXQTESOZHB-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.71
Rot. Bonds10

About 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23484611) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23484611
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3cc(Cl)ccc3OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22ClN5O4/c1-3-4-11-31-16-8-6-15(7-9-16)25-20-19(27(28)29)21(24-13-23-20)26-17-12-14(22)5-10-18(17)30-2/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyAFKSUXQTESOZHB-UHFFFAOYSA-N
XLogP5.71
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545988
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478881
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23484611) is 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(Nc3cc(Cl)ccc3OC)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is AFKSUXQTESOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-3-4-11-31-16-8-6-15(7-9-16)25-20-19(27(28)29)21(24-13-23-20)26-17-12-14(22)5-10-18(17)30-2/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 443.89 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).