2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C22H27N5O — CID 135887625

IUPAC2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCN(CCCn1cccn1)Cc1cccc(-c2nc3c(c(=O)[nH]2)CCCC3)c1
InChIInChI=1S/C22H27N5O/c1-26(12-6-14-27-13-5-11-23-27)16-17-7-4-8-18(15-17)21-24-20-10-3-2-9-19(20)22(28)25-21/h4-5,7-8,11,13,15H,2-3,6,9-10,12,14,16H2,1H3,(H,24,25,28)
InChIKeyVNFJRYKGFBMVGS-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.03
Rot. Bonds7

About 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135887625) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135887625
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCN(CCCn1cccn1)Cc1cccc(-c2nc3c(c(=O)[nH]2)CCCC3)c1
InChIInChI=1S/C22H27N5O/c1-26(12-6-14-27-13-5-11-23-27)16-17-7-4-8-18(15-17)21-24-20-10-3-2-9-19(20)22(28)25-21/h4-5,7-8,11,13,15H,2-3,6,9-10,12,14,16H2,1H3,(H,24,25,28)
InChIKeyVNFJRYKGFBMVGS-UHFFFAOYSA-N
XLogP3.03
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135887625) is 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CN(CCCn1cccn1)Cc1cccc(-c2nc3c(c(=O)[nH]2)CCCC3)c1.
What is the InChIKey of 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is VNFJRYKGFBMVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-26(12-6-14-27-13-5-11-23-27)16-17-7-4-8-18(15-17)21-24-20-10-3-2-9-19(20)22(28)25-21/h4-5,7-8,11,13,15H,2-3,6,9-10,12,14,16H2,1H3,(H,24,25,28).
What are the key properties of 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methyl(3-pyrazol-1-ylpropyl)amino]methyl]phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135887625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).