5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine

C14H12FN7O2 — CID 170777288

IUPAC5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cn1
InChIInChI=1S/C14H12FN7O2/c1-21-8-10(6-17-21)19-14-16-7-12(15)13(20-14)18-9-3-2-4-11(5-9)22(23)24/h2-8H,1H3,(H2,16,18,19,20)
InChIKeyFRVPDXDKYXOKCZ-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.74
Rot. Bonds5

About 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine

5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 170777288) has the molecular formula C14H12FN7O2 and a molecular weight of 329.30 g/mol. Its IUPAC name is 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID170777288
Molecular FormulaC14H12FN7O2
Molecular Weight329.30 g/mol
Exact Mass329.10
IUPAC Name5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cn1
InChIInChI=1S/C14H12FN7O2/c1-21-8-10(6-17-21)19-14-16-7-12(15)13(20-14)18-9-3-2-4-11(5-9)22(23)24/h2-8H,1H3,(H2,16,18,19,20)
InChIKeyFRVPDXDKYXOKCZ-UHFFFAOYSA-N
XLogP2.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.74
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-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163280558
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 163281533
5-fluoro-2-N-(2-methoxy-5-nitrophenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 71014659
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
7-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)-1,5-naphthyridin-2-amine
CID 90288925
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
CID 155646201
5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
CID 146401636

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine (CID 170777288) is 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cn1.
What is the InChIKey of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is FRVPDXDKYXOKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN7O2/c1-21-8-10(6-17-21)19-14-16-7-12(15)13(20-14)18-9-3-2-4-11(5-9)22(23)24/h2-8H,1H3,(H2,16,18,19,20).
What are the key properties of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 329.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170777288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).