ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate

C20H20N4O2 — CID 70560867

IUPACethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N(N)c1ccccc1C
InChIInChI=1S/C20H20N4O2/c1-3-26-20(25)16-13-22-18(15-10-5-4-6-11-15)23-19(16)24(21)17-12-8-7-9-14(17)2/h4-13H,3,21H2,1-2H3
InChIKeyIEBOZZCHKREETF-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 70560867) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
PubChem CID70560867
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nameethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N(N)c1ccccc1C
InChIInChI=1S/C20H20N4O2/c1-3-26-20(25)16-13-22-18(15-10-5-4-6-11-15)23-19(16)24(21)17-12-8-7-9-14(17)2/h4-13H,3,21H2,1-2H3
InChIKeyIEBOZZCHKREETF-UHFFFAOYSA-N
XLogP3.64
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate
CID 108773752
prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517613
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 4-(dimethylamino)-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517799
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-(diethylamino)-2-(2-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517774

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate (CID 70560867) is ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N(N)c1ccccc1C.
What is the InChIKey of ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is IEBOZZCHKREETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-26-20(25)16-13-22-18(15-10-5-4-6-11-15)23-19(16)24(21)17-12-8-7-9-14(17)2/h4-13H,3,21H2,1-2H3.
What are the key properties of ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 70560867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).