trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol

C12H17ClN4O3S — CID 87885127

IUPACtrans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2CCC[C@@H]2O)n1
InChIInChI=1S/C12H17ClN4O3S/c1-2-6-21-12-15-10(13)9(17(19)20)11(16-12)14-7-4-3-5-8(7)18/h7-8,18H,2-6H2,1H3,(H,14,15,16)/t7-,8-/m0/s1
InChIKeyLXEVOPUQTNYVBJ-YUMQZZPRSA-N
MW332.81 g/mol
LogP2.87
Rot. Bonds6

About trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol

trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol (PubChem CID 87885127) has the molecular formula C12H17ClN4O3S and a molecular weight of 332.81 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
PubChem CID87885127
Molecular FormulaC12H17ClN4O3S
Molecular Weight332.81 g/mol
Exact Mass332.07
IUPAC Nametrans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2CCC[C@@H]2O)n1
InChIInChI=1S/C12H17ClN4O3S/c1-2-6-21-12-15-10(13)9(17(19)20)11(16-12)14-7-4-3-5-8(7)18/h7-8,18H,2-6H2,1H3,(H,14,15,16)/t7-,8-/m0/s1
InChIKeyLXEVOPUQTNYVBJ-YUMQZZPRSA-N
XLogP2.87
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.87
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

(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
CID 144528987
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
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
CID 139235669
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol
CID 87937713
2-[(6-chloro-5-methyl-2-propylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 80972579
2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
CID 113394870
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
2-[(6-amino-3-nitro-2-pyridinyl)amino]cyclohexan-1-ol
CID 80827019

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol (CID 87885127) is trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2CCC[C@@H]2O)n1.
What is the InChIKey of trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
The InChIKey is LXEVOPUQTNYVBJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17ClN4O3S/c1-2-6-21-12-15-10(13)9(17(19)20)11(16-12)14-7-4-3-5-8(7)18/h7-8,18H,2-6H2,1H3,(H,14,15,16)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol has a molecular weight of 332.81 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol is sourced from PubChem (CID 87885127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).