ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile

C18H25N5O2 — CID 170726501

IUPACethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile
SMILESCC.COc1nc(C)cc2nc(C)nc(N3CCOCC(C#N)C3)c12
InChIInChI=1S/C16H19N5O2.C2H6/c1-10-6-13-14(16(18-10)22-3)15(20-11(2)19-13)21-4-5-23-9-12(7-17)8-21;1-2/h6,12H,4-5,8-9H2,1-3H3;1-2H3
InChIKeyZVBSJSLWYRDANT-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.65
Rot. Bonds2

About ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile

ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile (PubChem CID 170726501) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile.

Molecular Properties

Compound Nameethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile
PubChem CID170726501
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile
SMILESCC.COc1nc(C)cc2nc(C)nc(N3CCOCC(C#N)C3)c12
InChIInChI=1S/C16H19N5O2.C2H6/c1-10-6-13-14(16(18-10)22-3)15(20-11(2)19-13)21-4-5-23-9-12(7-17)8-21;1-2/h6,12H,4-5,8-9H2,1-3H3;1-2H3
InChIKeyZVBSJSLWYRDANT-UHFFFAOYSA-N
XLogP2.65
TPSA84.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile with MolForge

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Related Compounds

ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894
ethane;4-(2-ethyl-5-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726676
12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane
CID 170726422
11,15-dimethyl-7-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaene;ethane
CID 172597557
2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 95721454
4-(2-fluoro-5,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)morpholine
CID 172597684
4-(azepan-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597481
13,17-dimethyl-9-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 172597534
3,7,12,13-tetramethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726457
ethane;(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726652
4-(3,3-difluoropiperidin-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597649
(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726653

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile?
The IUPAC name of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile (CID 170726501) is ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile.
What is the SMILES notation for ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile?
The canonical SMILES for ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile is CC.COc1nc(C)cc2nc(C)nc(N3CCOCC(C#N)C3)c12.
What is the InChIKey of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile?
The InChIKey is ZVBSJSLWYRDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C2H6/c1-10-6-13-14(16(18-10)22-3)15(20-11(2)19-13)21-4-5-23-9-12(7-17)8-21;1-2/h6,12H,4-5,8-9H2,1-3H3;1-2H3.
What are the key properties of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile?
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile is sourced from PubChem (CID 170726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).