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

C17H14ClN5O3 — CID 23484648

IUPAC4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN5O3/c1-26-14-8-7-11(18)9-13(14)22-17-15(23(24)25)16(19-10-20-17)21-12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyGOTCODNIUXGWHM-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.53
Rot. Bonds6

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

4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine (PubChem CID 23484648) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
PubChem CID23484648
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN5O3/c1-26-14-8-7-11(18)9-13(14)22-17-15(23(24)25)16(19-10-20-17)21-12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyGOTCODNIUXGWHM-UHFFFAOYSA-N
XLogP4.53
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726
6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478881
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23484598
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine (CID 23484648) is 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1ncnc(Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The InChIKey is GOTCODNIUXGWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-26-14-8-7-11(18)9-13(14)22-17-15(23(24)25)16(19-10-20-17)21-12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine has a molecular weight of 371.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23484648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).