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

C12H19ClN4O3 — CID 91543487

IUPAC3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCNc1nc(Cl)c(C)c(NC2CC(CO)C(O)C2O)n1
InChIInChI=1S/C12H19ClN4O3/c1-5-10(13)16-12(14-2)17-11(5)15-7-3-6(4-18)8(19)9(7)20/h6-9,18-20H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyARFRIKRZMOGVKP-UHFFFAOYSA-N
MW302.76 g/mol
LogP-0.01
Rot. Bonds4

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

3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91543487) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID91543487
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCNc1nc(Cl)c(C)c(NC2CC(CO)C(O)C2O)n1
InChIInChI=1S/C12H19ClN4O3/c1-5-10(13)16-12(14-2)17-11(5)15-7-3-6(4-18)8(19)9(7)20/h6-9,18-20H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyARFRIKRZMOGVKP-UHFFFAOYSA-N
XLogP-0.01
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 91543487) is 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CNc1nc(Cl)c(C)c(NC2CC(CO)C(O)C2O)n1.
What is the InChIKey of 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ARFRIKRZMOGVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3/c1-5-10(13)16-12(14-2)17-11(5)15-7-3-6(4-18)8(19)9(7)20/h6-9,18-20H,3-4H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 302.76 g/mol, XLogP of -0.01, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91543487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).