1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile

C21H14ClN5O4 — CID 177454433

IUPAC1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile
SMILESN#CC1=C(c2ccccc2O)Nc2c(n(Cc3ccccc3Cl)c(=O)[nH]c2=O)NC1=O
InChIInChI=1S/C21H14ClN5O4/c22-14-7-3-1-5-11(14)10-27-18-17(20(30)26-21(27)31)24-16(13(9-23)19(29)25-18)12-6-2-4-8-15(12)28/h1-8,24,28H,10H2,(H,25,29)(H,26,30,31)
InChIKeyGDAHHFGHTMZKME-UHFFFAOYSA-N
MW435.83 g/mol
LogP2.24
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile

1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile (PubChem CID 177454433) has the molecular formula C21H14ClN5O4 and a molecular weight of 435.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile
PubChem CID177454433
Molecular FormulaC21H14ClN5O4
Molecular Weight435.83 g/mol
Exact Mass435.07
IUPAC Name1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile
SMILESN#CC1=C(c2ccccc2O)Nc2c(n(Cc3ccccc3Cl)c(=O)[nH]c2=O)NC1=O
InChIInChI=1S/C21H14ClN5O4/c22-14-7-3-1-5-11(14)10-27-18-17(20(30)26-21(27)31)24-16(13(9-23)19(29)25-18)12-6-2-4-8-15(12)28/h1-8,24,28H,10H2,(H,25,29)(H,26,30,31)
InChIKeyGDAHHFGHTMZKME-UHFFFAOYSA-N
XLogP2.24
TPSA140.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 11786884
1-[(2-chlorophenyl)methyl]-6-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7711053
1-[(2-chlorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54679720
6-[(2-chlorophenyl)methyl]benzo[d][2]benzazepine-5,7-dione
CID 17129349
1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711052
8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione
CID 70033016
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
3-[(2-chlorophenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209046
5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 1309660
5-chloro-3-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208257
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile (CID 177454433) is 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile is N#CC1=C(c2ccccc2O)Nc2c(n(Cc3ccccc3Cl)c(=O)[nH]c2=O)NC1=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile?
The InChIKey is GDAHHFGHTMZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O4/c22-14-7-3-1-5-11(14)10-27-18-17(20(30)26-21(27)31)24-16(13(9-23)19(29)25-18)12-6-2-4-8-15(12)28/h1-8,24,28H,10H2,(H,25,29)(H,26,30,31).
What are the key properties of 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile?
1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile has a molecular weight of 435.83 g/mol, XLogP of 2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile is sourced from PubChem (CID 177454433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).