(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol

C17H22N4OS — CID 97208693

IUPAC(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccccc1CSc1nc(N)cc(N2CCC[C@@H](O)C2)n1
InChIInChI=1S/C17H22N4OS/c1-12-5-2-3-6-13(12)11-23-17-19-15(18)9-16(20-17)21-8-4-7-14(22)10-21/h2-3,5-6,9,14,22H,4,7-8,10-11H2,1H3,(H2,18,19,20)/t14-/m1/s1
InChIKeyIFPUBHCHRUEQSR-CQSZACIVSA-N
MW330.46 g/mol
LogP2.62
Rot. Bonds4

About (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 97208693) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID97208693
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccccc1CSc1nc(N)cc(N2CCC[C@@H](O)C2)n1
InChIInChI=1S/C17H22N4OS/c1-12-5-2-3-6-13(12)11-23-17-19-15(18)9-16(20-17)21-8-4-7-14(22)10-21/h2-3,5-6,9,14,22H,4,7-8,10-11H2,1H3,(H2,18,19,20)/t14-/m1/s1
InChIKeyIFPUBHCHRUEQSR-CQSZACIVSA-N
XLogP2.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol (CID 97208693) is (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol is Cc1ccccc1CSc1nc(N)cc(N2CCC[C@@H](O)C2)n1.
What is the InChIKey of (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is IFPUBHCHRUEQSR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-5-2-3-6-13(12)11-23-17-19-15(18)9-16(20-17)21-8-4-7-14(22)10-21/h2-3,5-6,9,14,22H,4,7-8,10-11H2,1H3,(H2,18,19,20)/t14-/m1/s1.
What are the key properties of (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol?
(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 330.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 97208693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).