cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol

C14H23N3O2 — CID 138020174

IUPACcis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCC(C)Cc1cc(NC2CC[C@@H](O)[C@@H](O)C2)ncn1
InChIInChI=1S/C14H23N3O2/c1-9(2)5-11-7-14(16-8-15-11)17-10-3-4-12(18)13(19)6-10/h7-10,12-13,18-19H,3-6H2,1-2H3,(H,15,16,17)/t10?,12-,13+/m1/s1
InChIKeyDUSVKJLOOZGUBQ-SOYIIFOFSA-N
MW265.36 g/mol
LogP1.36
Rot. Bonds4

About cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol

cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 138020174) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol
PubChem CID138020174
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Namecis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCC(C)Cc1cc(NC2CC[C@@H](O)[C@@H](O)C2)ncn1
InChIInChI=1S/C14H23N3O2/c1-9(2)5-11-7-14(16-8-15-11)17-10-3-4-12(18)13(19)6-10/h7-10,12-13,18-19H,3-6H2,1-2H3,(H,15,16,17)/t10?,12-,13+/m1/s1
InChIKeyDUSVKJLOOZGUBQ-SOYIIFOFSA-N
XLogP1.36
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol (CID 138020174) is cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol is CC(C)Cc1cc(NC2CC[C@@H](O)[C@@H](O)C2)ncn1.
What is the InChIKey of cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The InChIKey is DUSVKJLOOZGUBQ-SOYIIFOFSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-9(2)5-11-7-14(16-8-15-11)17-10-3-4-12(18)13(19)6-10/h7-10,12-13,18-19H,3-6H2,1-2H3,(H,15,16,17)/t10?,12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 265.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[[6-(2-methylpropyl)pyrimidin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 138020174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).