4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine

C14H13F2N3O2S — CID 174874578

IUPAC4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1ncc([N+](=O)[O-])c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13F2N3O2S/c1-2-5-22-14-17-8-13(19(20)21)12(18-14)7-9-3-4-10(15)11(16)6-9/h3-4,6,8H,2,5,7H2,1H3
InChIKeyGQHSWAHVKLNNPK-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.76
Rot. Bonds6

About 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine

4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine (PubChem CID 174874578) has the molecular formula C14H13F2N3O2S and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine
PubChem CID174874578
Molecular FormulaC14H13F2N3O2S
Molecular Weight325.34 g/mol
Exact Mass325.07
IUPAC Name4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1ncc([N+](=O)[O-])c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13F2N3O2S/c1-2-5-22-14-17-8-13(19(20)21)12(18-14)7-9-3-4-10(15)11(16)6-9/h3-4,6,8H,2,5,7H2,1H3
InChIKeyGQHSWAHVKLNNPK-UHFFFAOYSA-N
XLogP3.76
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
CID 161234449
5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
5-chloro-N'-(2-nitrobenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35572796
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
1,2-difluoro-4-[(2-nitrophenoxy)methyl]benzene
CID 78797422
4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline
CID 167495957
methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903385
N-[(3,4-difluorophenyl)methyl]-6-nitropyridin-3-amine
CID 55070897
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
2,4-bis(methylsulfanyl)-5-nitropyrimidine
CID 119098645

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine (CID 174874578) is 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine is CCCSc1ncc([N+](=O)[O-])c(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine?
The InChIKey is GQHSWAHVKLNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2S/c1-2-5-22-14-17-8-13(19(20)21)12(18-14)7-9-3-4-10(15)11(16)6-9/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine?
4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine has a molecular weight of 325.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine is sourced from PubChem (CID 174874578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).