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

C16H23N5O — CID 118741428

IUPAC6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CCCC3)nc21
InChIInChI=1S/C16H23N5O/c1-19-8-9-21(11-12-4-5-12)15(22)13-10-17-16(18-14(13)19)20-6-2-3-7-20/h10,12H,2-9,11H2,1H3
InChIKeyCJMMXLSNXSSABG-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.38
Rot. Bonds3

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

6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 118741428) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID118741428
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CCCC3)nc21
InChIInChI=1S/C16H23N5O/c1-19-8-9-21(11-12-4-5-12)15(22)13-10-17-16(18-14(13)19)20-6-2-3-7-20/h10,12H,2-9,11H2,1H3
InChIKeyCJMMXLSNXSSABG-UHFFFAOYSA-N
XLogP1.38
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118038061
4-amino-2-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118038785
4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488379
N-Propyl-2-(pyrrolidin-1-YL)pyrimidine-5-carboxamide
CID 6625249
(2-Methoxypyrimidin-5-yl)(pyrrolidin-1-yl)methanone
CID 49664406
4-(Cyclopropylmethyl)-1-(5-ethylpyrimidin-2-YL)-3-isopropyl-1,4-diazepan-5-one
CID 56878357
1-Cyclopentyl-4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1,4-diazepane
CID 70785332
(4-Cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone
CID 72857986
2-ethyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-pyrimidinecarboxamide
CID 72876341
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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 118741428) is 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CN1CCN(CC2CC2)C(=O)c2cnc(N3CCCC3)nc21.
What is the InChIKey of 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is CJMMXLSNXSSABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-8-9-21(11-12-4-5-12)15(22)13-10-17-16(18-14(13)19)20-6-2-3-7-20/h10,12H,2-9,11H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-(cyclopropylmethyl)-9-methyl-2-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 301.39 g/mol, XLogP of 1.38, 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-pyrrolidin-1-yl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 118741428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).