ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate

C20H22N4O4 — CID 58466999

IUPACethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate
SMILESCCOC(=O)NC1=N[C@]2(CCc3c(-c4cncnc4)ccc(OC)c3C2)CO1
InChIInChI=1S/C20H22N4O4/c1-3-27-19(25)23-18-24-20(11-28-18)7-6-15-14(13-9-21-12-22-10-13)4-5-17(26-2)16(15)8-20/h4-5,9-10,12H,3,6-8,11H2,1-2H3,(H,23,24,25)/t20-/m0/s1
InChIKeyNXXXKAGGPSVXMF-FQEVSTJZSA-N
MW382.42 g/mol
LogP2.51
Rot. Bonds3

About ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate

ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate (PubChem CID 58466999) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate
PubChem CID58466999
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate
SMILESCCOC(=O)NC1=N[C@]2(CCc3c(-c4cncnc4)ccc(OC)c3C2)CO1
InChIInChI=1S/C20H22N4O4/c1-3-27-19(25)23-18-24-20(11-28-18)7-6-15-14(13-9-21-12-22-10-13)4-5-17(26-2)16(15)8-20/h4-5,9-10,12H,3,6-8,11H2,1-2H3,(H,23,24,25)/t20-/m0/s1
InChIKeyNXXXKAGGPSVXMF-FQEVSTJZSA-N
XLogP2.51
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate?
The IUPAC name of ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate (CID 58466999) is ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate?
The canonical SMILES for ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate is CCOC(=O)NC1=N[C@]2(CCc3c(-c4cncnc4)ccc(OC)c3C2)CO1.
What is the InChIKey of ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate?
The InChIKey is NXXXKAGGPSVXMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-27-19(25)23-18-24-20(11-28-18)7-6-15-14(13-9-21-12-22-10-13)4-5-17(26-2)16(15)8-20/h4-5,9-10,12H,3,6-8,11H2,1-2H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate?
ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate has a molecular weight of 382.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-5-methoxy-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-yl]carbamate is sourced from PubChem (CID 58466999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).