2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one

C19H21N5O — CID 136680674

IUPAC2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C19H21N5O/c1-13(18-22-17-7-3-2-6-15(17)19(25)23-18)24-10-4-5-14(11-24)16-8-9-20-12-21-16/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,22,23,25)/t13-,14-/m0/s1
InChIKeyNLACYSOOCZOHOG-KBPBESRZSA-N
MW335.41 g/mol
LogP2.65
Rot. Bonds3

About 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 136680674) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID136680674
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C19H21N5O/c1-13(18-22-17-7-3-2-6-15(17)19(25)23-18)24-10-4-5-14(11-24)16-8-9-20-12-21-16/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,22,23,25)/t13-,14-/m0/s1
InChIKeyNLACYSOOCZOHOG-KBPBESRZSA-N
XLogP2.65
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 136680674) is 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is NLACYSOOCZOHOG-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13(18-22-17-7-3-2-6-15(17)19(25)23-18)24-10-4-5-14(11-24)16-8-9-20-12-21-16/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,22,23,25)/t13-,14-/m0/s1.
What are the key properties of 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 335.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136680674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).