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

C17H25N5O — CID 118741429

IUPAC6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CCCCC3)nc21
InChIInChI=1S/C17H25N5O/c1-20-9-10-22(12-13-5-6-13)16(23)14-11-18-17(19-15(14)20)21-7-3-2-4-8-21/h11,13H,2-10,12H2,1H3
InChIKeyPPXVTRGLVXNBNH-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.77
Rot. Bonds3

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

6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 118741429) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID118741429
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CCCCC3)nc21
InChIInChI=1S/C17H25N5O/c1-20-9-10-22(12-13-5-6-13)16(23)14-11-18-17(19-15(14)20)21-7-3-2-4-8-21/h11,13H,2-10,12H2,1H3
InChIKeyPPXVTRGLVXNBNH-UHFFFAOYSA-N
XLogP1.77
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488434
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45489239
(7R)-7-amino-N-[1-(cyclopropylmethyl)piperidin-4-yl]-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
CID 76281447
1-Cyclopentyl-4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1,4-diazepane
CID 70785332
2-Ethyl-5-{[3-(1-piperidinyl)-1-azetidinyl]carbonyl}pyrimidine
CID 72857165
(4-Cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone
CID 72857986
6-(Cyclopropylmethyl)-2-(dimethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741259
6-(Cyclopropylmethyl)-9-methyl-2-[methyl(propyl)amino]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741285
6-(Cyclopropylmethyl)-9-methyl-2-morpholin-4-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741306
6-(Cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741369
6-(Cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741428
(4-Fluoropiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 172438563

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 118741429) is 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CN1CCN(CC2CC2)C(=O)c2cnc(N3CCCCC3)nc21.
What is the InChIKey of 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is PPXVTRGLVXNBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-20-9-10-22(12-13-5-6-13)16(23)14-11-18-17(19-15(14)20)21-7-3-2-4-8-21/h11,13H,2-10,12H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 315.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-9-methyl-2-piperidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 118741429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).