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

C23H24FN5O — CID 134793660

IUPAC4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCc1ccc(N2Cc3c(NCCc4ccc(F)cc4)ncnc3N(C)CC2=O)cc1
InChIInChI=1S/C23H24FN5O/c1-16-3-9-19(10-4-16)29-13-20-22(25-12-11-17-5-7-18(24)8-6-17)26-15-27-23(20)28(2)14-21(29)30/h3-10,15H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyNTYOTWRXVYNPDH-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.56
Rot. Bonds5

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

4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134793660) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134793660
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCc1ccc(N2Cc3c(NCCc4ccc(F)cc4)ncnc3N(C)CC2=O)cc1
InChIInChI=1S/C23H24FN5O/c1-16-3-9-19(10-4-16)29-13-20-22(25-12-11-17-5-7-18(24)8-6-17)26-15-27-23(20)28(2)14-21(29)30/h3-10,15H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyNTYOTWRXVYNPDH-UHFFFAOYSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134793660) is 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is Cc1ccc(N2Cc3c(NCCc4ccc(F)cc4)ncnc3N(C)CC2=O)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is NTYOTWRXVYNPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-16-3-9-19(10-4-16)29-13-20-22(25-12-11-17-5-7-18(24)8-6-17)26-15-27-23(20)28(2)14-21(29)30/h3-10,15H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 405.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethylamino]-9-methyl-6-(4-methylphenyl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134793660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).