2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C16H13FN6O3 — CID 133274461

IUPAC2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN6O3/c17-12-6-10(3-4-14(12)26-11-2-1-5-19-8-11)7-20-16-21-9-13(23(24)25)15(18)22-16/h1-6,8-9H,7H2,(H3,18,20,21,22)
InChIKeySBDUCJLWPWZRBH-UHFFFAOYSA-N
MW356.32 g/mol
LogP2.91
Rot. Bonds6

About 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133274461) has the molecular formula C16H13FN6O3 and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133274461
Molecular FormulaC16H13FN6O3
Molecular Weight356.32 g/mol
Exact Mass356.10
IUPAC Name2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN6O3/c17-12-6-10(3-4-14(12)26-11-2-1-5-19-8-11)7-20-16-21-9-13(23(24)25)15(18)22-16/h1-6,8-9H,7H2,(H3,18,20,21,22)
InChIKeySBDUCJLWPWZRBH-UHFFFAOYSA-N
XLogP2.91
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.91
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'}

Analyze 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 166189097
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide
CID 60586646
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 47739998
2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133274418
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
3-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 112558818
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]quinolin-2-amine
CID 133274441
2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
CID 133332520
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]cyclopropanamine
CID 43283717

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 133274461) is 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is SBDUCJLWPWZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3/c17-12-6-10(3-4-14(12)26-11-2-1-5-19-8-11)7-20-16-21-9-13(23(24)25)15(18)22-16/h1-6,8-9H,7H2,(H3,18,20,21,22).
What are the key properties of 2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 356.32 g/mol, XLogP of 2.91, 6 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-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133274461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).