6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine

C14H13ClF2N4O2S — CID 122671631

IUPAC6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13ClF2N4O2S/c1-2-5-24-14-19-12(15)11(21(22)23)13(20-14)18-7-8-3-4-9(16)10(17)6-8/h3-4,6H,2,5,7H2,1H3,(H,18,19,20)
InChIKeyZDZWHRKMDNGFPZ-UHFFFAOYSA-N
MW374.80 g/mol
LogP4.43
Rot. Bonds7

About 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine

6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine (PubChem CID 122671631) has the molecular formula C14H13ClF2N4O2S and a molecular weight of 374.80 g/mol. Its IUPAC name is 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
PubChem CID122671631
Molecular FormulaC14H13ClF2N4O2S
Molecular Weight374.80 g/mol
Exact Mass374.04
IUPAC Name6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13ClF2N4O2S/c1-2-5-24-14-19-12(15)11(21(22)23)13(20-14)18-7-8-3-4-9(16)10(17)6-8/h3-4,6H,2,5,7H2,1H3,(H,18,19,20)
InChIKeyZDZWHRKMDNGFPZ-UHFFFAOYSA-N
XLogP4.43
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671934
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 162613124
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
CID 90395890
trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 87885127
4-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 174874578
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
4-N-[[4-(aminomethyl)phenyl]methyl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 130234648
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-methyl-2-propylpyrimidin-4-amine
CID 80979456
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine
CID 10981027
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine (CID 122671631) is 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine is CCCSc1nc(Cl)c([N+](=O)[O-])c(NCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The InChIKey is ZDZWHRKMDNGFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4O2S/c1-2-5-24-14-19-12(15)11(21(22)23)13(20-14)18-7-8-3-4-9(16)10(17)6-8/h3-4,6H,2,5,7H2,1H3,(H,18,19,20).
What are the key properties of 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine has a molecular weight of 374.80 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 122671631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).