ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate

C19H25N3O3S — CID 162470263

IUPACethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N3O3S/c1-3-25-17(24)14-10-20-18(26-2)21-15(14)16(23)22-19-7-11-4-12(8-19)6-13(5-11)9-19/h10-13H,3-9H2,1-2H3,(H,22,23)
InChIKeyBRHQBKZUUXPEGA-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.07
Rot. Bonds5

About ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 162470263) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID162470263
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N3O3S/c1-3-25-17(24)14-10-20-18(26-2)21-15(14)16(23)22-19-7-11-4-12(8-19)6-13(5-11)9-19/h10-13H,3-9H2,1-2H3,(H,22,23)
InChIKeyBRHQBKZUUXPEGA-UHFFFAOYSA-N
XLogP3.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-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 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate (CID 162470263) is ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is BRHQBKZUUXPEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-25-17(24)14-10-20-18(26-2)21-15(14)16(23)22-19-7-11-4-12(8-19)6-13(5-11)9-19/h10-13H,3-9H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 162470263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).