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

C15H22N6O — CID 134788334

IUPAC6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CNC2)Cc2c(NCC3CC3)ncnc21
InChIInChI=1S/C15H22N6O/c1-20-8-13(22)21(11-5-16-6-11)7-12-14(17-4-10-2-3-10)18-9-19-15(12)20/h9-11,16H,2-8H2,1H3,(H,17,18,19)
InChIKeyUHHVKSXSPQRBGR-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.05
Rot. Bonds4

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

6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788334) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788334
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CNC2)Cc2c(NCC3CC3)ncnc21
InChIInChI=1S/C15H22N6O/c1-20-8-13(22)21(11-5-16-6-11)7-12-14(17-4-10-2-3-10)18-9-19-15(12)20/h9-11,16H,2-8H2,1H3,(H,17,18,19)
InChIKeyUHHVKSXSPQRBGR-UHFFFAOYSA-N
XLogP0.05
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.05
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-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788334) is 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CNC2)Cc2c(NCC3CC3)ncnc21.
What is the InChIKey of 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is UHHVKSXSPQRBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-20-8-13(22)21(11-5-16-6-11)7-12-14(17-4-10-2-3-10)18-9-19-15(12)20/h9-11,16H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 302.38 g/mol, XLogP of 0.05, 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)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).