3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one

C12H17N3O — CID 82105277

IUPAC3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESO=c1c2c(ncn1C1CCNC1)CCCC2
InChIInChI=1S/C12H17N3O/c16-12-10-3-1-2-4-11(10)14-8-15(12)9-5-6-13-7-9/h8-9,13H,1-7H2
InChIKeyGKGHVWXRSAKLFO-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.66
Rot. Bonds1

About 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one

3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 82105277) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID82105277
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESO=c1c2c(ncn1C1CCNC1)CCCC2
InChIInChI=1S/C12H17N3O/c16-12-10-3-1-2-4-11(10)14-8-15(12)9-5-6-13-7-9/h8-9,13H,1-7H2
InChIKeyGKGHVWXRSAKLFO-UHFFFAOYSA-N
XLogP0.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one (CID 82105277) is 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one is O=c1c2c(ncn1C1CCNC1)CCCC2.
What is the InChIKey of 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is GKGHVWXRSAKLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-12-10-3-1-2-4-11(10)14-8-15(12)9-5-6-13-7-9/h8-9,13H,1-7H2.
What are the key properties of 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one?
3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 219.29 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-yl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 82105277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).