6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine

C14H15F2N5O3 — CID 22538641

IUPAC6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCC(C)Nc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H15F2N5O3/c1-8(6-24-2)19-13-12(21(22)23)14(18-7-17-13)20-11-5-9(15)3-4-10(11)16/h3-5,7-8H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyOQKPMNMKXSWCFH-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.85
Rot. Bonds7

About 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22538641) has the molecular formula C14H15F2N5O3 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22538641
Molecular FormulaC14H15F2N5O3
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCC(C)Nc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H15F2N5O3/c1-8(6-24-2)19-13-12(21(22)23)14(18-7-17-13)20-11-5-9(15)3-4-10(11)16/h3-5,7-8H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyOQKPMNMKXSWCFH-UHFFFAOYSA-N
XLogP2.85
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.85
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-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480956
6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533129
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22538641) is 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine is COCC(C)Nc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OQKPMNMKXSWCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5O3/c1-8(6-24-2)19-13-12(21(22)23)14(18-7-17-13)20-11-5-9(15)3-4-10(11)16/h3-5,7-8H,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 339.30 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22538641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).