4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C22H21ClFN5O — CID 134793360

IUPAC4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(c2ccccc2F)Cc2c(NCCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C22H21ClFN5O/c1-28-13-20(30)29(19-5-3-2-4-18(19)24)12-17-21(26-14-27-22(17)28)25-11-10-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3,(H,25,26,27)
InChIKeyCVUUOJVJWABSSW-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.91
Rot. Bonds5

About 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134793360) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134793360
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(c2ccccc2F)Cc2c(NCCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C22H21ClFN5O/c1-28-13-20(30)29(19-5-3-2-4-18(19)24)12-17-21(26-14-27-22(17)28)25-11-10-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3,(H,25,26,27)
InChIKeyCVUUOJVJWABSSW-UHFFFAOYSA-N
XLogP3.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134793360) is 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(c2ccccc2F)Cc2c(NCCc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is CVUUOJVJWABSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c1-28-13-20(30)29(19-5-3-2-4-18(19)24)12-17-21(26-14-27-22(17)28)25-11-10-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3,(H,25,26,27).
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 425.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134793360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).