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

C18H28N4O2 — CID 170726894

IUPACethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
SMILESCC.COc1nc(C)cc2nc(C)nc(N3CCOCC(C)C3)c12
InChIInChI=1S/C16H22N4O2.C2H6/c1-10-8-20(5-6-22-9-10)15-14-13(18-12(3)19-15)7-11(2)17-16(14)21-4;1-2/h7,10H,5-6,8-9H2,1-4H3;1-2H3
InChIKeyKYHLBMNKJRVRSB-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.15
Rot. Bonds2

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

ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane (PubChem CID 170726894) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Nameethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
PubChem CID170726894
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
SMILESCC.COc1nc(C)cc2nc(C)nc(N3CCOCC(C)C3)c12
InChIInChI=1S/C16H22N4O2.C2H6/c1-10-8-20(5-6-22-9-10)15-14-13(18-12(3)19-15)7-11(2)17-16(14)21-4;1-2/h7,10H,5-6,8-9H2,1-4H3;1-2H3
InChIKeyKYHLBMNKJRVRSB-UHFFFAOYSA-N
XLogP3.15
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethane;4-(2-ethyl-5-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726676
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile
CID 170726501
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
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-(2-fluoro-5,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)morpholine
CID 172597684
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
(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
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
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 176951390
4-(azepan-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597481
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 144717519

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane?
The IUPAC name of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane (CID 170726894) is ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane.
What is the SMILES notation for ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane?
The canonical SMILES for ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane is CC.COc1nc(C)cc2nc(C)nc(N3CCOCC(C)C3)c12.
What is the InChIKey of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane?
The InChIKey is KYHLBMNKJRVRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C2H6/c1-10-8-20(5-6-22-9-10)15-14-13(18-12(3)19-15)7-11(2)17-16(14)21-4;1-2/h7,10H,5-6,8-9H2,1-4H3;1-2H3.
What are the key properties of ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane?
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane has a molecular weight of 332.45 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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)-6-methyl-1,4-oxazepane is sourced from PubChem (CID 170726894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).