9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C16H26N6O — CID 134790564

IUPAC9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)Nc1ncnc2c1CN(C1CCCNC1)C(=O)CN2C
InChIInChI=1S/C16H26N6O/c1-11(2)20-15-13-8-22(12-5-4-6-17-7-12)14(23)9-21(3)16(13)19-10-18-15/h10-12,17H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyCMINHJWLPVPIBX-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.83
Rot. Bonds3

About 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134790564) has the molecular formula C16H26N6O and a molecular weight of 318.42 g/mol. Its IUPAC name is 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134790564
Molecular FormulaC16H26N6O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Name9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)Nc1ncnc2c1CN(C1CCCNC1)C(=O)CN2C
InChIInChI=1S/C16H26N6O/c1-11(2)20-15-13-8-22(12-5-4-6-17-7-12)14(23)9-21(3)16(13)19-10-18-15/h10-12,17H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyCMINHJWLPVPIBX-UHFFFAOYSA-N
XLogP0.83
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134790564) is 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC(C)Nc1ncnc2c1CN(C1CCCNC1)C(=O)CN2C.
What is the InChIKey of 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is CMINHJWLPVPIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-11(2)20-15-13-8-22(12-5-4-6-17-7-12)14(23)9-21(3)16(13)19-10-18-15/h10-12,17H,4-9H2,1-3H3,(H,18,19,20).
What are the key properties of 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 318.42 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-piperidin-3-yl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134790564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).