2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one

C21H29N5O2 — CID 41106934

IUPAC2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCC(C)CC2)CCCC3)n1
InChIInChI=1S/C21H29N5O2/c1-14-8-10-24(11-9-14)19(27)13-25-20(28)17-6-4-5-7-18(17)22-21(25)26-16(3)12-15(2)23-26/h12,14H,4-11,13H2,1-3H3
InChIKeyXYVSWKDUCFQDMY-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.18
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one

2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 41106934) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID41106934
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCC(C)CC2)CCCC3)n1
InChIInChI=1S/C21H29N5O2/c1-14-8-10-24(11-9-14)19(27)13-25-20(28)17-6-4-5-7-18(17)22-21(25)26-16(3)12-15(2)23-26/h12,14H,4-11,13H2,1-3H3
InChIKeyXYVSWKDUCFQDMY-UHFFFAOYSA-N
XLogP2.18
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 41106934) is 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one is Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCC(C)CC2)CCCC3)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is XYVSWKDUCFQDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14-8-10-24(11-9-14)19(27)13-25-20(28)17-6-4-5-7-18(17)22-21(25)26-16(3)12-15(2)23-26/h12,14H,4-11,13H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one?
2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 383.50 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 41106934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).