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

C17H22F2N6O3 — CID 144847266

IUPACethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2C(N)=O)NC(c2nccn2C)=NC1
InChIInChI=1S/C17H22F2N6O3/c1-3-28-16(27)10-7-22-14(15-21-4-5-24(15)2)23-11(10)8-25-9-17(18,19)6-12(25)13(20)26/h4-5,12H,3,6-9H2,1-2H3,(H2,20,26)(H,22,23)
InChIKeyWHVNQBCURHNFCG-UHFFFAOYSA-N
MW396.40 g/mol
LogP-0.22
Rot. Bonds6

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

ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 144847266) has the molecular formula C17H22F2N6O3 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID144847266
Molecular FormulaC17H22F2N6O3
Molecular Weight396.40 g/mol
Exact Mass396.17
IUPAC Nameethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2C(N)=O)NC(c2nccn2C)=NC1
InChIInChI=1S/C17H22F2N6O3/c1-3-28-16(27)10-7-22-14(15-21-4-5-24(15)2)23-11(10)8-25-9-17(18,19)6-12(25)13(20)26/h4-5,12H,3,6-9H2,1-2H3,(H2,20,26)(H,22,23)
InChIKeyWHVNQBCURHNFCG-UHFFFAOYSA-N
XLogP-0.22
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 144847266) is ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)CC2C(N)=O)NC(c2nccn2C)=NC1.
What is the InChIKey of ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WHVNQBCURHNFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O3/c1-3-28-16(27)10-7-22-14(15-21-4-5-24(15)2)23-11(10)8-25-9-17(18,19)6-12(25)13(20)26/h4-5,12H,3,6-9H2,1-2H3,(H2,20,26)(H,22,23).
What are the key properties of ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 396.40 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 144847266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).