ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate

C21H22N2O4 — CID 10737624

IUPACethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate
SMILESCCOC(=O)[C@H]1N=C2Oc3ccccc3N2[C@@H](c2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C21H22N2O4/c1-4-26-20(24)18-13(2)19(14-9-11-15(25-3)12-10-14)23-16-7-5-6-8-17(16)27-21(23)22-18/h5-13,18-19H,4H2,1-3H3/t13-,18+,19-/m1/s1
InChIKeyVKKUVHWAQHKVFR-ZNZDAUKMSA-N
MW366.42 g/mol
LogP3.57
Rot. Bonds4

About ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate

ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate (PubChem CID 10737624) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate
PubChem CID10737624
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate
SMILESCCOC(=O)[C@H]1N=C2Oc3ccccc3N2[C@@H](c2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C21H22N2O4/c1-4-26-20(24)18-13(2)19(14-9-11-15(25-3)12-10-14)23-16-7-5-6-8-17(16)27-21(23)22-18/h5-13,18-19H,4H2,1-3H3/t13-,18+,19-/m1/s1
InChIKeyVKKUVHWAQHKVFR-ZNZDAUKMSA-N
XLogP3.57
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
CID 100921771
(11R,15S,16R)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
CID 100921778
ethyl 5-(4-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762859
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile
CID 10597587
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
CID 102040068
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate (CID 10737624) is ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate is CCOC(=O)[C@H]1N=C2Oc3ccccc3N2[C@@H](c2ccc(OC)cc2)[C@@H]1C.
What is the InChIKey of ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate?
The InChIKey is VKKUVHWAQHKVFR-ZNZDAUKMSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-26-20(24)18-13(2)19(14-9-11-15(25-3)12-10-14)23-16-7-5-6-8-17(16)27-21(23)22-18/h5-13,18-19H,4H2,1-3H3/t13-,18+,19-/m1/s1.
What are the key properties of ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate?
ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 10737624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).