[(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

C19H32N4O2 — CID 97144109

IUPAC[(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
SMILESCOCC[C@@]1(CO)CCCN(c2nc(N3CCCC3)nc(C)c2C)C1
InChIInChI=1S/C19H32N4O2/c1-15-16(2)20-18(22-9-4-5-10-22)21-17(15)23-11-6-7-19(13-23,14-24)8-12-25-3/h24H,4-14H2,1-3H3/t19-/m0/s1
InChIKeyGIKWOUJBXVQVHQ-IBGZPJMESA-N
MW348.49 g/mol
LogP2.31
Rot. Bonds6

About [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

[(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol (PubChem CID 97144109) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
PubChem CID97144109
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name[(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
SMILESCOCC[C@@]1(CO)CCCN(c2nc(N3CCCC3)nc(C)c2C)C1
InChIInChI=1S/C19H32N4O2/c1-15-16(2)20-18(22-9-4-5-10-22)21-17(15)23-11-6-7-19(13-23,14-24)8-12-25-3/h24H,4-14H2,1-3H3/t19-/m0/s1
InChIKeyGIKWOUJBXVQVHQ-IBGZPJMESA-N
XLogP2.31
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol (CID 97144109) is [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol is COCC[C@@]1(CO)CCCN(c2nc(N3CCCC3)nc(C)c2C)C1.
What is the InChIKey of [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol?
The InChIKey is GIKWOUJBXVQVHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15-16(2)20-18(22-9-4-5-10-22)21-17(15)23-11-6-7-19(13-23,14-24)8-12-25-3/h24H,4-14H2,1-3H3/t19-/m0/s1.
What are the key properties of [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol?
[(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol has a molecular weight of 348.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97144109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).