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

C16H25N5O — CID 134793960

IUPAC6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)Nc1ncnc2c1CN(C1CCCC1)C(=O)CN2C
InChIInChI=1S/C16H25N5O/c1-11(2)19-15-13-8-21(12-6-4-5-7-12)14(22)9-20(3)16(13)18-10-17-15/h10-12H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyUGOGFVRSKMOXJG-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.02
Rot. Bonds3

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

6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134793960) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134793960
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(C)Nc1ncnc2c1CN(C1CCCC1)C(=O)CN2C
InChIInChI=1S/C16H25N5O/c1-11(2)19-15-13-8-21(12-6-4-5-7-12)14(22)9-20(3)16(13)18-10-17-15/h10-12H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyUGOGFVRSKMOXJG-UHFFFAOYSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134793960) is 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC(C)Nc1ncnc2c1CN(C1CCCC1)C(=O)CN2C.
What is the InChIKey of 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is UGOGFVRSKMOXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-11(2)19-15-13-8-21(12-6-4-5-7-12)14(22)9-20(3)16(13)18-10-17-15/h10-12H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 303.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-9-methyl-4-(propan-2-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134793960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).