1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

C18H30N4O — CID 70712049

IUPAC1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
SMILESCC(C)c1nccc(CN2CCCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C18H30N4O/c1-15(2)17-19-8-6-16(20-17)12-22-11-5-7-18(23,14-22)13-21-9-3-4-10-21/h6,8,15,23H,3-5,7,9-14H2,1-2H3
InChIKeyRBWFETWELSKOQG-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.02
Rot. Bonds5

About 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol (PubChem CID 70712049) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
PubChem CID70712049
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
SMILESCC(C)c1nccc(CN2CCCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C18H30N4O/c1-15(2)17-19-8-6-16(20-17)12-22-11-5-7-18(23,14-22)13-21-9-3-4-10-21/h6,8,15,23H,3-5,7,9-14H2,1-2H3
InChIKeyRBWFETWELSKOQG-UHFFFAOYSA-N
XLogP2.02
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The IUPAC name of 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol (CID 70712049) is 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol.
What is the SMILES notation for 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The canonical SMILES for 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol is CC(C)c1nccc(CN2CCCC(O)(CN3CCCC3)C2)n1.
What is the InChIKey of 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The InChIKey is RBWFETWELSKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15(2)17-19-8-6-16(20-17)12-22-11-5-7-18(23,14-22)13-21-9-3-4-10-21/h6,8,15,23H,3-5,7,9-14H2,1-2H3.
What are the key properties of 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol has a molecular weight of 318.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 70712049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).