ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

C19H17ClFN3O2 — CID 22960864

IUPACethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C19H17ClFN3O2/c1-3-26-19(25)16-11(2)23-18(15-6-4-5-9-22-15)24-17(16)13-8-7-12(21)10-14(13)20/h4-10,17H,3H2,1-2H3,(H,23,24)
InChIKeyTWNXHLVAVWRLDM-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.80
Rot. Bonds4

About ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 22960864) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID22960864
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C19H17ClFN3O2/c1-3-26-19(25)16-11(2)23-18(15-6-4-5-9-22-15)24-17(16)13-8-7-12(21)10-14(13)20/h4-10,17H,3H2,1-2H3,(H,23,24)
InChIKeyTWNXHLVAVWRLDM-UHFFFAOYSA-N
XLogP3.80
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
CID 159801326
methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 71494454
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197
1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
CID 118283955
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141253640
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
CID 118287392

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 22960864) is ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is TWNXHLVAVWRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c1-3-26-19(25)16-11(2)23-18(15-6-4-5-9-22-15)24-17(16)13-8-7-12(21)10-14(13)20/h4-10,17H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 373.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 22960864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).