ethyl 4-amino-2-phenylpyrimidine-5-carboxylate

C13H13N3O2 — CID 2843656

IUPACethyl 4-amino-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)10-8-15-12(16-11(10)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,15,16)
InChIKeyQLSMRFDUKLEGJW-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.90
Rot. Bonds3

About ethyl 4-amino-2-phenylpyrimidine-5-carboxylate

ethyl 4-amino-2-phenylpyrimidine-5-carboxylate (PubChem CID 2843656) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl 4-amino-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-phenylpyrimidine-5-carboxylate
PubChem CID2843656
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nameethyl 4-amino-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)10-8-15-12(16-11(10)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,15,16)
InChIKeyQLSMRFDUKLEGJW-UHFFFAOYSA-N
XLogP1.90
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Phenylpyrimidine-5-carbaldehyde
CID 820135
Ethyl 4-amino-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 611239
4-Amino-2-(3-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 757678
Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate
CID 44241655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-phenylpyrimidine-5-carboxylate (CID 2843656) is ethyl 4-amino-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-phenylpyrimidine-5-carboxylate?
The InChIKey is QLSMRFDUKLEGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-18-13(17)10-8-15-12(16-11(10)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-phenylpyrimidine-5-carboxylate?
ethyl 4-amino-2-phenylpyrimidine-5-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 2843656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).