2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine

C12H14FN5O2 — CID 154308069

IUPAC2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
SMILESCc1ccc(F)cc1CC1(N)N=C(N)C([N+](=O)[O-])=CN1
InChIInChI=1S/C12H14FN5O2/c1-7-2-3-9(13)4-8(7)5-12(15)16-6-10(18(19)20)11(14)17-12/h2-4,6,16H,5,15H2,1H3,(H2,14,17)
InChIKeyQMICNDNJLDBJDO-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.37
Rot. Bonds3

About 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine

2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine (PubChem CID 154308069) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
PubChem CID154308069
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
SMILESCc1ccc(F)cc1CC1(N)N=C(N)C([N+](=O)[O-])=CN1
InChIInChI=1S/C12H14FN5O2/c1-7-2-3-9(13)4-8(7)5-12(15)16-6-10(18(19)20)11(14)17-12/h2-4,6,16H,5,15H2,1H3,(H2,14,17)
InChIKeyQMICNDNJLDBJDO-UHFFFAOYSA-N
XLogP0.37
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine
CID 154160345
2-[(5-fluoro-2-methylphenyl)methyl]-1,3-dihydroinden-2-amine
CID 105373067
N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 115967957
1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196630
1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 65020301
3-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)propan-1-amine
CID 105374999
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-naphthalen-2-amine
CID 105373089
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
3-amino-1-[(5-fluoro-2-methylphenyl)methyl]cyclobutan-1-ol
CID 105372944
[1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 105375873

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine (CID 154308069) is 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine is Cc1ccc(F)cc1CC1(N)N=C(N)C([N+](=O)[O-])=CN1.
What is the InChIKey of 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The InChIKey is QMICNDNJLDBJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-7-2-3-9(13)4-8(7)5-12(15)16-6-10(18(19)20)11(14)17-12/h2-4,6,16H,5,15H2,1H3,(H2,14,17).
What are the key properties of 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine has a molecular weight of 279.28 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154308069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).