ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

C20H21IN6O2 — CID 89356953

IUPACethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(/C=C/c2ccc(CI)cc2)nc(Nc2cc(C)[nH]n2)c1N
InChIInChI=1S/C20H21IN6O2/c1-3-29-20(28)18-17(22)19(25-16-10-12(2)26-27-16)24-15(23-18)9-8-13-4-6-14(11-21)7-5-13/h4-10H,3,11,22H2,1-2H3,(H2,23,24,25,26,27)/b9-8+
InChIKeyKDZQPSNQFRVRIN-CMDGGOBGSA-N
MW504.33 g/mol
LogP4.12
Rot. Bonds7

About ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (PubChem CID 89356953) has the molecular formula C20H21IN6O2 and a molecular weight of 504.33 g/mol. Its IUPAC name is ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
PubChem CID89356953
Molecular FormulaC20H21IN6O2
Molecular Weight504.33 g/mol
Exact Mass504.08
IUPAC Nameethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(/C=C/c2ccc(CI)cc2)nc(Nc2cc(C)[nH]n2)c1N
InChIInChI=1S/C20H21IN6O2/c1-3-29-20(28)18-17(22)19(25-16-10-12(2)26-27-16)24-15(23-18)9-8-13-4-6-14(11-21)7-5-13/h4-10H,3,11,22H2,1-2H3,(H2,23,24,25,26,27)/b9-8+
InChIKeyKDZQPSNQFRVRIN-CMDGGOBGSA-N
XLogP4.12
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (CID 89356953) is ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is CCOC(=O)c1nc(/C=C/c2ccc(CI)cc2)nc(Nc2cc(C)[nH]n2)c1N.
What is the InChIKey of ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The InChIKey is KDZQPSNQFRVRIN-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21IN6O2/c1-3-29-20(28)18-17(22)19(25-16-10-12(2)26-27-16)24-15(23-18)9-8-13-4-6-14(11-21)7-5-13/h4-10H,3,11,22H2,1-2H3,(H2,23,24,25,26,27)/b9-8+.
What are the key properties of ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate has a molecular weight of 504.33 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(E)-2-[4-(iodomethyl)phenyl]ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 89356953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).