[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate

C21H20N4O3 — CID 127036830

IUPAC[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate
SMILESNc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
InChIKeyVIBAFZDZRHJJRN-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.22
Rot. Bonds3

About [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate

[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate (PubChem CID 127036830) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate
PubChem CID127036830
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate
SMILESNc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
InChIKeyVIBAFZDZRHJJRN-UHFFFAOYSA-N
XLogP3.22
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-3-phenylchromen-7-yl) morpholine-4-carboxylate
CID 7198394
[8-(morpholine-4-carbonyloxy)naphthalen-2-yl] morpholine-4-carboxylate
CID 649992
[3-(ethoxycarbonylamino)phenyl] morpholine-4-carboxylate
CID 163714434
[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]-morpholin-4-ylmethanone
CID 1023123
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-morpholin-4-ylmethanone
CID 42750037
[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate
CID 175448130
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
[2-(3-chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 1261463
[6-bromo-2-(3-methoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 2965405
[3-(dimethylsulfamoylamino)phenyl] morpholine-4-carboxylate
CID 27243445
[3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1147313

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate?
The IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate (CID 127036830) is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate?
The canonical SMILES for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate is Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1.
What is the InChIKey of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate?
The InChIKey is VIBAFZDZRHJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24).
What are the key properties of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate?
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 127036830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).