4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C15H15F2N5O3 — CID 23481630

IUPAC4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCC2CCCO2)ncnc1Nc1ccc(F)cc1F
InChIInChI=1S/C15H15F2N5O3/c16-9-3-4-12(11(17)6-9)21-15-13(22(23)24)14(19-8-20-15)18-7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,18,19,20,21)
InChIKeyQWSABUUJHYEOCO-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.00
Rot. Bonds6

About 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481630) has the molecular formula C15H15F2N5O3 and a molecular weight of 351.31 g/mol. Its IUPAC name is 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481630
Molecular FormulaC15H15F2N5O3
Molecular Weight351.31 g/mol
Exact Mass351.11
IUPAC Name4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCC2CCCO2)ncnc1Nc1ccc(F)cc1F
InChIInChI=1S/C15H15F2N5O3/c16-9-3-4-12(11(17)6-9)21-15-13(22(23)24)14(19-8-20-15)18-7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,18,19,20,21)
InChIKeyQWSABUUJHYEOCO-UHFFFAOYSA-N
XLogP3.00
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.00
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-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23481517
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481588
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481574
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 23481630) is 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCC2CCCO2)ncnc1Nc1ccc(F)cc1F.
What is the InChIKey of 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is QWSABUUJHYEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O3/c16-9-3-4-12(11(17)6-9)21-15-13(22(23)24)14(19-8-20-15)18-7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,18,19,20,21).
What are the key properties of 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 351.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).