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

C14H20N6O — CID 134790726

IUPAC6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CNC2)Cc2c(NC3CC3)ncnc21
InChIInChI=1S/C14H20N6O/c1-19-7-12(21)20(10-4-15-5-10)6-11-13(18-9-2-3-9)16-8-17-14(11)19/h8-10,15H,2-7H2,1H3,(H,16,17,18)
InChIKeyJPLCRYCKDNMBDY-UHFFFAOYSA-N
MW288.36 g/mol
LogP-0.20
Rot. Bonds3

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

6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134790726) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134790726
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CNC2)Cc2c(NC3CC3)ncnc21
InChIInChI=1S/C14H20N6O/c1-19-7-12(21)20(10-4-15-5-10)6-11-13(18-9-2-3-9)16-8-17-14(11)19/h8-10,15H,2-7H2,1H3,(H,16,17,18)
InChIKeyJPLCRYCKDNMBDY-UHFFFAOYSA-N
XLogP-0.20
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 5-0.20
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)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134790726) is 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CNC2)Cc2c(NC3CC3)ncnc21.
What is the InChIKey of 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is JPLCRYCKDNMBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-19-7-12(21)20(10-4-15-5-10)6-11-13(18-9-2-3-9)16-8-17-14(11)19/h8-10,15H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 288.36 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-yl)-4-(cyclopropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134790726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).