4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one

C18H29N5O2 — CID 119071248

IUPAC4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCc1nc(C2CCOC2)cc(N2CCC(=O)N(CCN(C)C)CC2)n1
InChIInChI=1S/C18H29N5O2/c1-14-19-16(15-5-11-25-13-15)12-17(20-14)22-6-4-18(24)23(10-9-22)8-7-21(2)3/h12,15H,4-11,13H2,1-3H3
InChIKeyOYHOYCLMDSZFCS-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.89
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one

4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 119071248) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID119071248
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCc1nc(C2CCOC2)cc(N2CCC(=O)N(CCN(C)C)CC2)n1
InChIInChI=1S/C18H29N5O2/c1-14-19-16(15-5-11-25-13-15)12-17(20-14)22-6-4-18(24)23(10-9-22)8-7-21(2)3/h12,15H,4-11,13H2,1-3H3
InChIKeyOYHOYCLMDSZFCS-UHFFFAOYSA-N
XLogP0.89
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 126430096
[1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanamine
CID 119065215
1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane
CID 126440152
N,N,N'-trimethyl-N'-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 119064787
1-[2-[1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 126436676
2-methyl-4-(oxolan-3-yl)-6-(4-pyrimidin-2-yloxypiperidin-1-yl)pyrimidine
CID 119059136
2-methyl-4-[(3S)-oxolan-3-yl]-6-(4-phenylmethoxypiperidin-1-yl)pyrimidine
CID 126439671
1-[2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 126446357
1-[2-[[2-(2-hydroxyethylamino)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-methylamino]ethyl]piperidin-2-one
CID 126430569
2-[[4-[(3R)-oxolan-3-yl]-6-(4-propylpiperazin-1-yl)pyrimidin-2-yl]amino]ethanol
CID 126424481
N-methyl-4-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-6-[(3R)-oxolan-3-yl]pyrimidin-2-amine
CID 125164949
ethyl 4-[2-(methoxymethyl)-6-(oxolan-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 119064029

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one (CID 119071248) is 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one is Cc1nc(C2CCOC2)cc(N2CCC(=O)N(CCN(C)C)CC2)n1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is OYHOYCLMDSZFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14-19-16(15-5-11-25-13-15)12-17(20-14)22-6-4-18(24)23(10-9-22)8-7-21(2)3/h12,15H,4-11,13H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one?
4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 347.46 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 119071248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).