1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea

C21H25N5O3 — CID 59634419

IUPAC1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)COC3)cc1
InChIInChI=1S/C21H25N5O3/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-18-12-29-11-17(18)20(25-19)26-15-7-8-16(26)10-28-9-15/h3-6,15-16H,2,7-12H2,1H3,(H2,22,23,27)
InChIKeyMXBCADHTVSDTQF-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.68
Rot. Bonds4

About 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59634419) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID59634419
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)COC3)cc1
InChIInChI=1S/C21H25N5O3/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-18-12-29-11-17(18)20(25-19)26-15-7-8-16(26)10-28-9-15/h3-6,15-16H,2,7-12H2,1H3,(H2,22,23,27)
InChIKeyMXBCADHTVSDTQF-UHFFFAOYSA-N
XLogP2.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239355
1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 73265277
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methanesulfonic acid
CID 71719397
1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276455
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143935936
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 68759236
1-ethyl-3-[4-[8-methyl-4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239614
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68760006
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68761181
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 59634419) is 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)COC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is MXBCADHTVSDTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-18-12-29-11-17(18)20(25-19)26-15-7-8-16(26)10-28-9-15/h3-6,15-16H,2,7-12H2,1H3,(H2,22,23,27).
What are the key properties of 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 395.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59634419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).