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

C17H28N6O — CID 134790507

IUPAC4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCC(C)Nc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C17H28N6O/c1-4-12(2)21-16-14-9-23(13-5-7-18-8-6-13)15(24)10-22(3)17(14)20-11-19-16/h11-13,18H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyLBKXXGUMSPLLEP-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.22
Rot. Bonds4

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

4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134790507) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134790507
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCC(C)Nc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C17H28N6O/c1-4-12(2)21-16-14-9-23(13-5-7-18-8-6-13)15(24)10-22(3)17(14)20-11-19-16/h11-13,18H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyLBKXXGUMSPLLEP-UHFFFAOYSA-N
XLogP1.22
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134790507) is 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCC(C)Nc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C.
What is the InChIKey of 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is LBKXXGUMSPLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-4-12(2)21-16-14-9-23(13-5-7-18-8-6-13)15(24)10-22(3)17(14)20-11-19-16/h11-13,18H,4-10H2,1-3H3,(H,19,20,21).
What are the key properties of 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 332.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134790507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).