4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine

C17H16ClF2N3O2S — CID 162134450

IUPAC4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(C[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H16ClF2N3O2S/c1-2-5-26-17-21-14(15(23(24)25)16(18)22-17)8-10-6-11(10)9-3-4-12(19)13(20)7-9/h3-4,7,10-11H,2,5-6,8H2,1H3/t10-,11-/m0/s1
InChIKeyFXYDVHOPOPWQBF-QWRGUYRKSA-N
MW399.85 g/mol
LogP5.16
Rot. Bonds7

About 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine

4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine (PubChem CID 162134450) has the molecular formula C17H16ClF2N3O2S and a molecular weight of 399.85 g/mol. Its IUPAC name is 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
PubChem CID162134450
Molecular FormulaC17H16ClF2N3O2S
Molecular Weight399.85 g/mol
Exact Mass399.06
IUPAC Name4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(C[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H16ClF2N3O2S/c1-2-5-26-17-21-14(15(23(24)25)16(18)22-17)8-10-6-11(10)9-3-4-12(19)13(20)7-9/h3-4,7,10-11H,2,5-6,8H2,1H3/t10-,11-/m0/s1
InChIKeyFXYDVHOPOPWQBF-QWRGUYRKSA-N
XLogP5.16
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.16
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'}

Analyze 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine with MolForge

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Related Compounds

6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
CID 90395890
6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine
CID 158414670
(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
CID 144528987
2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
CID 158432429
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 162667230
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
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325
6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671934
6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
CID 123171800
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
CID 155712381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine (CID 162134450) is 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine is CCCSc1nc(Cl)c([N+](=O)[O-])c(C[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine?
The InChIKey is FXYDVHOPOPWQBF-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2S/c1-2-5-26-17-21-14(15(23(24)25)16(18)22-17)8-10-6-11(10)9-3-4-12(19)13(20)7-9/h3-4,7,10-11H,2,5-6,8H2,1H3/t10-,11-/m0/s1.
What are the key properties of 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine?
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine has a molecular weight of 399.85 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine is sourced from PubChem (CID 162134450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).