2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C15H14FN7O2 — CID 133274418

IUPAC2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nccn1-c1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)cc1F
InChIInChI=1S/C15H14FN7O2/c1-9-18-4-5-22(9)12-3-2-10(6-11(12)16)7-19-15-20-8-13(23(24)25)14(17)21-15/h2-6,8H,7H2,1H3,(H3,17,19,20,21)
InChIKeyHQZWPMFNZRUPSP-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.21
Rot. Bonds5

About 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133274418) has the molecular formula C15H14FN7O2 and a molecular weight of 343.32 g/mol. Its IUPAC name is 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133274418
Molecular FormulaC15H14FN7O2
Molecular Weight343.32 g/mol
Exact Mass343.12
IUPAC Name2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nccn1-c1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)cc1F
InChIInChI=1S/C15H14FN7O2/c1-9-18-4-5-22(9)12-3-2-10(6-11(12)16)7-19-15-20-8-13(23(24)25)14(17)21-15/h2-6,8H,7H2,1H3,(H3,17,19,20,21)
InChIKeyHQZWPMFNZRUPSP-UHFFFAOYSA-N
XLogP2.21
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133274404
3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441220
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133274461
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 86845340
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43282179
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 133274418) is 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is Cc1nccn1-c1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)cc1F.
What is the InChIKey of 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HQZWPMFNZRUPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN7O2/c1-9-18-4-5-22(9)12-3-2-10(6-11(12)16)7-19-15-20-8-13(23(24)25)14(17)21-15/h2-6,8H,7H2,1H3,(H3,17,19,20,21).
What are the key properties of 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 343.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133274418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).