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6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H22FN5O — CID 134788613

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCC2)Cc2c(NCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C19H22FN5O/c1-24-11-17(26)25(15-3-2-4-15)10-16-18(22-12-23-19(16)24)21-9-13-5-7-14(20)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,22,23)
InChIKeyKDTWQUUDDPAVGD-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.56
Rot. Bonds4

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

6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788613) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788613
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCC2)Cc2c(NCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C19H22FN5O/c1-24-11-17(26)25(15-3-2-4-15)10-16-18(22-12-23-19(16)24)21-9-13-5-7-14(20)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,22,23)
InChIKeyKDTWQUUDDPAVGD-UHFFFAOYSA-N
XLogP2.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788613) is 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCC2)Cc2c(NCc3ccc(F)cc3)ncnc21.
What is the InChIKey of 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is KDTWQUUDDPAVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-24-11-17(26)25(15-3-2-4-15)10-16-18(22-12-23-19(16)24)21-9-13-5-7-14(20)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,22,23).
What are the key properties of 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 355.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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