4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C16H24N6O — CID 134788662

IUPAC4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c(NCC3CC3)ncnc21
InChIInChI=1S/C16H24N6O/c1-21-9-14(23)22(12-4-5-17-7-12)8-13-15(18-6-11-2-3-11)19-10-20-16(13)21/h10-12,17H,2-9H2,1H3,(H,18,19,20)
InChIKeyNVNBGHOWYWDSKR-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.44
Rot. Bonds4

About 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788662) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788662
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c(NCC3CC3)ncnc21
InChIInChI=1S/C16H24N6O/c1-21-9-14(23)22(12-4-5-17-7-12)8-13-15(18-6-11-2-3-11)19-10-20-16(13)21/h10-12,17H,2-9H2,1H3,(H,18,19,20)
InChIKeyNVNBGHOWYWDSKR-UHFFFAOYSA-N
XLogP0.44
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,2-Dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740616
4-(Cyclobutylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740611
6-Cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740612
4-(Cyclopentylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740613
4-(Cyclobutylamino)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740614
6-(Azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740615
6-(Azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789835
6-(Azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788334
4-(Cycloheptylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788344
4-(4-Aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789329
6-(Azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791104
4-(2-Methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788163

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788662) is 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNC2)Cc2c(NCC3CC3)ncnc21.
What is the InChIKey of 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is NVNBGHOWYWDSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-21-9-14(23)22(12-4-5-17-7-12)8-13-15(18-6-11-2-3-11)19-10-20-16(13)21/h10-12,17H,2-9H2,1H3,(H,18,19,20).
What are the key properties of 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 316.41 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).