4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

C12H12FN5O3 — CID 80773271

IUPAC4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(OC)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O3/c1-14-11-10(18(19)20)12(16-6-15-11)17-7-3-4-9(21-2)8(13)5-7/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyLTUZSMRYHXMRLZ-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.32
Rot. Bonds5

About 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80773271) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80773271
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(OC)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O3/c1-14-11-10(18(19)20)12(16-6-15-11)17-7-3-4-9(21-2)8(13)5-7/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyLTUZSMRYHXMRLZ-UHFFFAOYSA-N
XLogP2.32
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.32
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-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80773271) is 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(OC)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is LTUZSMRYHXMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-14-11-10(18(19)20)12(16-6-15-11)17-7-3-4-9(21-2)8(13)5-7/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 293.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80773271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).