methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C16H19F2N5O3S — CID 123590447

IUPACmethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CC(F)(F)CC2C(N)=O)NC(c2nccs2)=NC1C
InChIInChI=1S/C16H19F2N5O3S/c1-8-11(15(25)26-2)9(22-13(21-8)14-20-3-4-27-14)6-23-7-16(17,18)5-10(23)12(19)24/h3-4,8,10H,5-7H2,1-2H3,(H2,19,24)(H,21,22)
InChIKeyMHECBMVMRDBAHT-UHFFFAOYSA-N
MW399.42 g/mol
LogP0.50
Rot. Bonds5

About methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 123590447) has the molecular formula C16H19F2N5O3S and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID123590447
Molecular FormulaC16H19F2N5O3S
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC Namemethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CC(F)(F)CC2C(N)=O)NC(c2nccs2)=NC1C
InChIInChI=1S/C16H19F2N5O3S/c1-8-11(15(25)26-2)9(22-13(21-8)14-20-3-4-27-14)6-23-7-16(17,18)5-10(23)12(19)24/h3-4,8,10H,5-7H2,1-2H3,(H2,19,24)(H,21,22)
InChIKeyMHECBMVMRDBAHT-UHFFFAOYSA-N
XLogP0.50
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-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 methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 123590447) is methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CC(F)(F)CC2C(N)=O)NC(c2nccs2)=NC1C.
What is the InChIKey of methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MHECBMVMRDBAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3S/c1-8-11(15(25)26-2)9(22-13(21-8)14-20-3-4-27-14)6-23-7-16(17,18)5-10(23)12(19)24/h3-4,8,10H,5-7H2,1-2H3,(H2,19,24)(H,21,22).
What are the key properties of methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 123590447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).