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

C16H25N5O — CID 134791420

IUPAC6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)CNc1ncnc2c1CN(C1CCC1)C(=O)CN2C
InChIInChI=1S/C16H25N5O/c1-11(2)7-17-15-13-8-21(12-5-4-6-12)14(22)9-20(3)16(13)19-10-18-15/h10-12H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyHBYUHSYBJHJFDN-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.88
Rot. Bonds4

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

6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134791420) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134791420
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)CNc1ncnc2c1CN(C1CCC1)C(=O)CN2C
InChIInChI=1S/C16H25N5O/c1-11(2)7-17-15-13-8-21(12-5-4-6-12)14(22)9-20(3)16(13)19-10-18-15/h10-12H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyHBYUHSYBJHJFDN-UHFFFAOYSA-N
XLogP1.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134791420) is 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC(C)CNc1ncnc2c1CN(C1CCC1)C(=O)CN2C.
What is the InChIKey of 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is HBYUHSYBJHJFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-11(2)7-17-15-13-8-21(12-5-4-6-12)14(22)9-20(3)16(13)19-10-18-15/h10-12H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 303.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-9-methyl-4-(2-methylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134791420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).