3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one

C22H25N5O2 — CID 154581284

IUPAC3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one
SMILESCOc1ccc2c(=O)n(CC3CCN(c4ccnc(C5CC5)n4)CC3)cnc2c1
InChIInChI=1S/C22H25N5O2/c1-29-17-4-5-18-19(12-17)24-14-27(22(18)28)13-15-7-10-26(11-8-15)20-6-9-23-21(25-20)16-2-3-16/h4-6,9,12,14-16H,2-3,7-8,10-11,13H2,1H3
InChIKeySCRQSDAYVUPVLY-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.99
Rot. Bonds5

About 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one

3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one (PubChem CID 154581284) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one
PubChem CID154581284
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one
SMILESCOc1ccc2c(=O)n(CC3CCN(c4ccnc(C5CC5)n4)CC3)cnc2c1
InChIInChI=1S/C22H25N5O2/c1-29-17-4-5-18-19(12-17)24-14-27(22(18)28)13-15-7-10-26(11-8-15)20-6-9-23-21(25-20)16-2-3-16/h4-6,9,12,14-16H,2-3,7-8,10-11,13H2,1H3
InChIKeySCRQSDAYVUPVLY-UHFFFAOYSA-N
XLogP2.99
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one?
The IUPAC name of 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one (CID 154581284) is 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one?
The canonical SMILES for 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one is COc1ccc2c(=O)n(CC3CCN(c4ccnc(C5CC5)n4)CC3)cnc2c1.
What is the InChIKey of 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one?
The InChIKey is SCRQSDAYVUPVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-29-17-4-5-18-19(12-17)24-14-27(22(18)28)13-15-7-10-26(11-8-15)20-6-9-23-21(25-20)16-2-3-16/h4-6,9,12,14-16H,2-3,7-8,10-11,13H2,1H3.
What are the key properties of 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one?
3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one has a molecular weight of 391.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one is sourced from PubChem (CID 154581284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).