ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate

C20H23N5O2 — CID 663060

IUPACethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-5-27-19(26)17-12-21-20(25-14(3)11-13(2)24-25)23-18(17)22-15(4)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3,(H,21,22,23)
InChIKeyYYXJFGVZHAYZCA-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.63
Rot. Bonds6

About ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate

ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate (PubChem CID 663060) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate
PubChem CID663060
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Nameethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-5-27-19(26)17-12-21-20(25-14(3)11-13(2)24-25)23-18(17)22-15(4)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3,(H,21,22,23)
InChIKeyYYXJFGVZHAYZCA-UHFFFAOYSA-N
XLogP3.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate (CID 663060) is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1.
What is the InChIKey of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate?
The InChIKey is YYXJFGVZHAYZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-5-27-19(26)17-12-21-20(25-14(3)11-13(2)24-25)23-18(17)22-15(4)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate?
ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 663060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).