3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C23H21ClN4O2 — CID 46353136

IUPAC3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCc1oc(-c2ccccc2Cl)nc1Cn1cnc2nc3c(cc2c1=O)CC(C)CC3
InChIInChI=1S/C23H21ClN4O2/c1-13-7-8-19-15(9-13)10-17-21(26-19)25-12-28(23(17)29)11-20-14(2)30-22(27-20)16-5-3-4-6-18(16)24/h3-6,10,12-13H,7-9,11H2,1-2H3
InChIKeyPCMBSABWDYDPPN-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.58
Rot. Bonds3

About 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 46353136) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID46353136
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCc1oc(-c2ccccc2Cl)nc1Cn1cnc2nc3c(cc2c1=O)CC(C)CC3
InChIInChI=1S/C23H21ClN4O2/c1-13-7-8-19-15(9-13)10-17-21(26-19)25-12-28(23(17)29)11-20-14(2)30-22(27-20)16-5-3-4-6-18(16)24/h3-6,10,12-13H,7-9,11H2,1-2H3
InChIKeyPCMBSABWDYDPPN-UHFFFAOYSA-N
XLogP4.58
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 46353136) is 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is Cc1oc(-c2ccccc2Cl)nc1Cn1cnc2nc3c(cc2c1=O)CC(C)CC3.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is PCMBSABWDYDPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-13-7-8-19-15(9-13)10-17-21(26-19)25-12-28(23(17)29)11-20-14(2)30-22(27-20)16-5-3-4-6-18(16)24/h3-6,10,12-13H,7-9,11H2,1-2H3.
What are the key properties of 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 420.90 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 46353136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).