2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C18H23N5O — CID 135567045

IUPAC2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIInChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)
InChIKeyNZSKSXWSNJEOQY-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.37
Rot. Bonds3

About 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135567045) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135567045
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIInChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)
InChIKeyNZSKSXWSNJEOQY-UHFFFAOYSA-N
XLogP1.37
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135567045) is 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2.
What is the InChIKey of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is NZSKSXWSNJEOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24).
What are the key properties of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 325.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135567045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).