(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol

C12H16ClFN4O3S — CID 144528987

IUPAC(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2CC[C@@H](O)[C@H]2F)n1
InChIInChI=1S/C12H16ClFN4O3S/c1-2-5-22-12-16-10(13)9(18(20)21)11(17-12)15-6-3-4-7(19)8(6)14/h6-8,19H,2-5H2,1H3,(H,15,16,17)/t6-,7+,8-/m0/s1
InChIKeyNCERFBHHKKDROA-RNJXMRFFSA-N
MW350.80 g/mol
LogP2.81
Rot. Bonds6

About (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol

(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol (PubChem CID 144528987) has the molecular formula C12H16ClFN4O3S and a molecular weight of 350.80 g/mol. Its IUPAC name is (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
PubChem CID144528987
Molecular FormulaC12H16ClFN4O3S
Molecular Weight350.80 g/mol
Exact Mass350.06
IUPAC Name(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2CC[C@@H](O)[C@H]2F)n1
InChIInChI=1S/C12H16ClFN4O3S/c1-2-5-22-12-16-10(13)9(18(20)21)11(17-12)15-6-3-4-7(19)8(6)14/h6-8,19H,2-5H2,1H3,(H,15,16,17)/t6-,7+,8-/m0/s1
InChIKeyNCERFBHHKKDROA-RNJXMRFFSA-N
XLogP2.81
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 87885127
4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 22619921
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
CID 90395890
6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671934
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
CID 139235669
2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
CID 144529089
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol
CID 144529055
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82459091
acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol
CID 144529026

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol?
The IUPAC name of (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol (CID 144528987) is (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol?
The canonical SMILES for (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2CC[C@@H](O)[C@H]2F)n1.
What is the InChIKey of (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol?
The InChIKey is NCERFBHHKKDROA-RNJXMRFFSA-N. The full InChI is InChI=1S/C12H16ClFN4O3S/c1-2-5-22-12-16-10(13)9(18(20)21)11(17-12)15-6-3-4-7(19)8(6)14/h6-8,19H,2-5H2,1H3,(H,15,16,17)/t6-,7+,8-/m0/s1.
What are the key properties of (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol?
(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol has a molecular weight of 350.80 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 144528987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).