2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine

C11H11ClFN5O2 — CID 172848815

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(Cc2cccc(Cl)c2F)NC=C1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFN5O2/c12-7-3-1-2-6(9(7)13)4-11(15)16-5-8(18(19)20)10(14)17-11/h1-3,5,16H,4,15H2,(H2,14,17)
InChIKeyXUGWJLOZPBIBOJ-UHFFFAOYSA-N
MW299.69 g/mol
LogP0.71
Rot. Bonds3

About 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine

2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine (PubChem CID 172848815) has the molecular formula C11H11ClFN5O2 and a molecular weight of 299.69 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
PubChem CID172848815
Molecular FormulaC11H11ClFN5O2
Molecular Weight299.69 g/mol
Exact Mass299.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(Cc2cccc(Cl)c2F)NC=C1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFN5O2/c12-7-3-1-2-6(9(7)13)4-11(15)16-5-8(18(19)20)10(14)17-11/h1-3,5,16H,4,15H2,(H2,14,17)
InChIKeyXUGWJLOZPBIBOJ-UHFFFAOYSA-N
XLogP0.71
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 50.71
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

1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
1-[(3-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 102858966
1-(2-amino-3-pyridinyl)-3-(3-chloro-2-fluorophenyl)propan-2-ol
CID 82802957
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one
CID 102856928
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylpropan-2-amine
CID 102867071
4-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclohexan-1-amine
CID 102864805
2-bromo-3-(3-chloro-2-fluorophenyl)propanamide
CID 104513002
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine (CID 172848815) is 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine is NC1=NC(N)(Cc2cccc(Cl)c2F)NC=C1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The InChIKey is XUGWJLOZPBIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5O2/c12-7-3-1-2-6(9(7)13)4-11(15)16-5-8(18(19)20)10(14)17-11/h1-3,5,16H,4,15H2,(H2,14,17).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine has a molecular weight of 299.69 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 172848815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).