4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one

C21H20ClN3O — CID 25030522

IUPAC4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=NC2c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O/c1-21(2)10-16-18(17(26)11-21)19(14-7-3-4-8-15(14)22)25-20(24-16)13-6-5-9-23-12-13/h3-9,12,19H,10-11H2,1-2H3,(H,24,25)
InChIKeyHNNXCVRPEYMWCI-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.47
Rot. Bonds2

About 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one

4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 25030522) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID25030522
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=NC2c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O/c1-21(2)10-16-18(17(26)11-21)19(14-7-3-4-8-15(14)22)25-20(24-16)13-6-5-9-23-12-13/h3-9,12,19H,10-11H2,1-2H3,(H,24,25)
InChIKeyHNNXCVRPEYMWCI-UHFFFAOYSA-N
XLogP4.47
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one (CID 25030522) is 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=NC2c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is HNNXCVRPEYMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-21(2)10-16-18(17(26)11-21)19(14-7-3-4-8-15(14)22)25-20(24-16)13-6-5-9-23-12-13/h3-9,12,19H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one?
4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 365.86 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-7,7-dimethyl-2-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 25030522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).