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

C18H30N6O — CID 118740616

IUPAC4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c(NCC(C)(C)C)ncnc21
InChIInChI=1S/C18H30N6O/c1-18(2,3)11-20-16-14-9-24(13-5-7-19-8-6-13)15(25)10-23(4)17(14)22-12-21-16/h12-13,19H,5-11H2,1-4H3,(H,20,21,22)
InChIKeyWABWACCOMHBCNG-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.47
Rot. Bonds3

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

4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 118740616) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID118740616
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c(NCC(C)(C)C)ncnc21
InChIInChI=1S/C18H30N6O/c1-18(2,3)11-20-16-14-9-24(13-5-7-19-8-6-13)15(25)10-23(4)17(14)22-12-21-16/h12-13,19H,5-11H2,1-4H3,(H,20,21,22)
InChIKeyWABWACCOMHBCNG-UHFFFAOYSA-N
XLogP1.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 118740616) is 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNCC2)Cc2c(NCC(C)(C)C)ncnc21.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is WABWACCOMHBCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-18(2,3)11-20-16-14-9-24(13-5-7-19-8-6-13)15(25)10-23(4)17(14)22-12-21-16/h12-13,19H,5-11H2,1-4H3,(H,20,21,22).
What are the key properties of 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 346.48 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 118740616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).