2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol

C16H22N6O — CID 95820195

IUPAC2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol
SMILESCc1cc(Nc2ncccn2)nc([C@@H]2CCCN(CCO)C2)n1
InChIInChI=1S/C16H22N6O/c1-12-10-14(21-16-17-5-3-6-18-16)20-15(19-12)13-4-2-7-22(11-13)8-9-23/h3,5-6,10,13,23H,2,4,7-9,11H2,1H3,(H,17,18,19,20,21)/t13-/m1/s1
InChIKeyPQFVCRXTXFOAJQ-CYBMUJFWSA-N
MW314.39 g/mol
LogP1.49
Rot. Bonds5

About 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol

2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol (PubChem CID 95820195) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol
PubChem CID95820195
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol
SMILESCc1cc(Nc2ncccn2)nc([C@@H]2CCCN(CCO)C2)n1
InChIInChI=1S/C16H22N6O/c1-12-10-14(21-16-17-5-3-6-18-16)20-15(19-12)13-4-2-7-22(11-13)8-9-23/h3,5-6,10,13,23H,2,4,7-9,11H2,1H3,(H,17,18,19,20,21)/t13-/m1/s1
InChIKeyPQFVCRXTXFOAJQ-CYBMUJFWSA-N
XLogP1.49
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol (CID 95820195) is 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol is Cc1cc(Nc2ncccn2)nc([C@@H]2CCCN(CCO)C2)n1.
What is the InChIKey of 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol?
The InChIKey is PQFVCRXTXFOAJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12-10-14(21-16-17-5-3-6-18-16)20-15(19-12)13-4-2-7-22(11-13)8-9-23/h3,5-6,10,13,23H,2,4,7-9,11H2,1H3,(H,17,18,19,20,21)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol?
2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol has a molecular weight of 314.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-methyl-6-(pyrimidin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 95820195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).