6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C20H29N5O — CID 126942302

IUPAC6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(Cc3n[nH]c4c3CCC4)CC2)cn1
InChIInChI=1S/C20H29N5O/c1-14(2)18-10-20(26)25(13-21-18)11-15-6-8-24(9-7-15)12-19-16-4-3-5-17(16)22-23-19/h10,13-15H,3-9,11-12H2,1-2H3,(H,22,23)
InChIKeyMZYNKHPYHPXOQP-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.49
Rot. Bonds5

About 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126942302) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126942302
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(Cc3n[nH]c4c3CCC4)CC2)cn1
InChIInChI=1S/C20H29N5O/c1-14(2)18-10-20(26)25(13-21-18)11-15-6-8-24(9-7-15)12-19-16-4-3-5-17(16)22-23-19/h10,13-15H,3-9,11-12H2,1-2H3,(H,22,23)
InChIKeyMZYNKHPYHPXOQP-UHFFFAOYSA-N
XLogP2.49
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126942302) is 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(Cc3n[nH]c4c3CCC4)CC2)cn1.
What is the InChIKey of 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is MZYNKHPYHPXOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-14(2)18-10-20(26)25(13-21-18)11-15-6-8-24(9-7-15)12-19-16-4-3-5-17(16)22-23-19/h10,13-15H,3-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 355.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126942302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).