1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C18H31N5O — CID 56913328

IUPAC1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1nc(N2CCCC2)nc(N2CCOCC(CN(C)C)C2)c1C
InChIInChI=1S/C18H31N5O/c1-14-15(2)19-18(22-7-5-6-8-22)20-17(14)23-9-10-24-13-16(12-23)11-21(3)4/h16H,5-13H2,1-4H3
InChIKeyBCVDLTKPDAQSBG-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.71
Rot. Bonds4

About 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 56913328) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID56913328
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1nc(N2CCCC2)nc(N2CCOCC(CN(C)C)C2)c1C
InChIInChI=1S/C18H31N5O/c1-14-15(2)19-18(22-7-5-6-8-22)20-17(14)23-9-10-24-13-16(12-23)11-21(3)4/h16H,5-13H2,1-4H3
InChIKeyBCVDLTKPDAQSBG-UHFFFAOYSA-N
XLogP1.71
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-2-yl]ethanamine;dihydrochloride
CID 154907691
2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 95721454
9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 135112086
(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
CID 133122173
(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133117375
(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 165420578
3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid
CID 171317391
N,N-dimethyl-1-[(3R)-oxan-3-yl]methanamine
CID 175701227
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134071858
4-(azepan-1-yl)-6-methoxy-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]-1,3,5-triazin-2-amine
CID 124510374
1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 95726681
N,5,6-trimethyl-2-morpholin-4-ylpyrimidin-4-amine
CID 62192217

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 56913328) is 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is Cc1nc(N2CCCC2)nc(N2CCOCC(CN(C)C)C2)c1C.
What is the InChIKey of 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is BCVDLTKPDAQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14-15(2)19-18(22-7-5-6-8-22)20-17(14)23-9-10-24-13-16(12-23)11-21(3)4/h16H,5-13H2,1-4H3.
What are the key properties of 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 333.48 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 56913328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).