ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate

C18H16N4O4 — CID 44241655

IUPACethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1NN2C(=O)C=C(C2=O)C)C3=CC=CC=C3
InChIInChI=1S/C18H16N4O4/c1-3-26-18(25)13-10-19-15(12-7-5-4-6-8-12)20-16(13)21-22-14(23)9-11(2)17(22)24/h4-10H,3H2,1-2H3,(H,19,20,21)
InChIKeyBMEOHHZTHGXSLS-UHFFFAOYSA-N
MW352.30 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 44241655) has the molecular formula C18H16N4O4 and a molecular weight of 352.30 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate
PubChem CID44241655
Molecular FormulaC18H16N4O4
Molecular Weight352.30 g/mol
Exact Mass352.12
IUPAC Nameethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1NN2C(=O)C=C(C2=O)C)C3=CC=CC=C3
InChIInChI=1S/C18H16N4O4/c1-3-26-18(25)13-10-19-15(12-7-5-4-6-8-12)20-16(13)21-22-14(23)9-11(2)17(22)24/h4-10H,3H2,1-2H3,(H,19,20,21)
InChIKeyBMEOHHZTHGXSLS-UHFFFAOYSA-N
XLogP2.80
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity600

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 9955762
ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 10023976
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-Ethyl-4-{[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-pyrimidine-5-carboxylic acid ethyl ester
CID 15658054
ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658055
ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658056
ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658057
Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077
ethyl 2-(4-fluorophenyl)-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate
CID 44289452
ethyl 2-(4-methoxyphenyl)-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate
CID 44289470

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate (CID 44241655) is ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)C1=CN=C(N=C1NN2C(=O)C=C(C2=O)C)C3=CC=CC=C3.
What is the InChIKey of ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is BMEOHHZTHGXSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-3-26-18(25)13-10-19-15(12-7-5-4-6-8-12)20-16(13)21-22-14(23)9-11(2)17(22)24/h4-10H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 352.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 44241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).