[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate

C21H22N4O2 — CID 127037136

IUPAC[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIInChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
InChIKeyNIQJTKGOEYZUIZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.23
Rot. Bonds5

About [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate

[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate (PubChem CID 127037136) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate
PubChem CID127037136
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIInChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
InChIKeyNIQJTKGOEYZUIZ-UHFFFAOYSA-N
XLogP4.23
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate?
The IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate (CID 127037136) is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate?
The canonical SMILES for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1.
What is the InChIKey of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate?
The InChIKey is NIQJTKGOEYZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24).
What are the key properties of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate?
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate has a molecular weight of 362.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 127037136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).