6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C15H24N6O — CID 134789258

IUPAC6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)CNc1ncnc2c1CN(C1CNC1)C(=O)CN2C
InChIInChI=1S/C15H24N6O/c1-10(2)4-17-14-12-7-21(11-5-16-6-11)13(22)8-20(3)15(12)19-9-18-14/h9-11,16H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyHWEZEDVZTVXKSF-UHFFFAOYSA-N
MW304.40 g/mol
LogP0.29
Rot. Bonds4

About 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789258) has the molecular formula C15H24N6O and a molecular weight of 304.40 g/mol. Its IUPAC name is 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789258
Molecular FormulaC15H24N6O
Molecular Weight304.40 g/mol
Exact Mass304.20
IUPAC Name6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)CNc1ncnc2c1CN(C1CNC1)C(=O)CN2C
InChIInChI=1S/C15H24N6O/c1-10(2)4-17-14-12-7-21(11-5-16-6-11)13(22)8-20(3)15(12)19-9-18-14/h9-11,16H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyHWEZEDVZTVXKSF-UHFFFAOYSA-N
XLogP0.29
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789258) is 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC(C)CNc1ncnc2c1CN(C1CNC1)C(=O)CN2C.
What is the InChIKey of 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is HWEZEDVZTVXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O/c1-10(2)4-17-14-12-7-21(11-5-16-6-11)13(22)8-20(3)15(12)19-9-18-14/h9-11,16H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 304.40 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-yl)-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).