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

C19H21N5O2 — CID 662954

IUPACethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1
InChIInChI=1S/C19H21N5O2/c1-4-26-18(25)16-12-21-19(24-14(3)10-13(2)23-24)22-17(16)20-11-15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3,(H,20,21,22)
InChIKeyOIDBVEJFTWFVJI-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.07
Rot. Bonds6

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

ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 662954) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
PubChem CID662954
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Nameethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1
InChIInChI=1S/C19H21N5O2/c1-4-26-18(25)16-12-21-19(24-14(3)10-13(2)23-24)22-17(16)20-11-15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3,(H,20,21,22)
InChIKeyOIDBVEJFTWFVJI-UHFFFAOYSA-N
XLogP3.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (CID 662954) is ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is OIDBVEJFTWFVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-4-26-18(25)16-12-21-19(24-14(3)10-13(2)23-24)22-17(16)20-11-15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 662954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).