6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C15H16F3N5O3 — CID 22526508

IUPAC6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N5O3/c1-26-7-3-6-19-13-12(23(24)25)14(21-9-20-13)22-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyWCSLBRGDSMNJLZ-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.60
Rot. Bonds8

About 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 22526508) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID22526508
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N5O3/c1-26-7-3-6-19-13-12(23(24)25)14(21-9-20-13)22-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyWCSLBRGDSMNJLZ-UHFFFAOYSA-N
XLogP3.60
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 22526508) is 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is COCCCNc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is WCSLBRGDSMNJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-26-7-3-6-19-13-12(23(24)25)14(21-9-20-13)22-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H2,19,20,21,22).
What are the key properties of 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 371.32 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 22526508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).