(1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C13H18ClF3N4O3 — CID 88566242

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18ClF3N4O3/c1-5-10(14)20-12(18-4-13(15,16)17)21-11(5)19-7-2-6(3-22)8(23)9(7)24/h6-9,22-24H,2-4H2,1H3,(H2,18,19,20,21)/t6-,7-,8-,9+/m1/s1
InChIKeyVCTFHRLWWNSMBO-BGZDPUMWSA-N
MW370.76 g/mol
LogP0.93
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 88566242) has the molecular formula C13H18ClF3N4O3 and a molecular weight of 370.76 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID88566242
Molecular FormulaC13H18ClF3N4O3
Molecular Weight370.76 g/mol
Exact Mass370.10
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18ClF3N4O3/c1-5-10(14)20-12(18-4-13(15,16)17)21-11(5)19-7-2-6(3-22)8(23)9(7)24/h6-9,22-24H,2-4H2,1H3,(H2,18,19,20,21)/t6-,7-,8-,9+/m1/s1
InChIKeyVCTFHRLWWNSMBO-BGZDPUMWSA-N
XLogP0.93
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 88566242) is (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is VCTFHRLWWNSMBO-BGZDPUMWSA-N. The full InChI is InChI=1S/C13H18ClF3N4O3/c1-5-10(14)20-12(18-4-13(15,16)17)21-11(5)19-7-2-6(3-22)8(23)9(7)24/h6-9,22-24H,2-4H2,1H3,(H2,18,19,20,21)/t6-,7-,8-,9+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 370.76 g/mol, XLogP of 0.93, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 88566242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).