methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

C21H18ClFN4O2 — CID 71494454

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESC#CCNCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ccccn2)N1
InChIInChI=1S/C21H18ClFN4O2/c1-3-9-24-12-17-18(21(28)29-2)19(14-8-7-13(23)11-15(14)22)27-20(26-17)16-6-4-5-10-25-16/h1,4-8,10-11,19,24H,9,12H2,2H3,(H,26,27)
InChIKeyRCMOGFUMWNDDEB-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.62
Rot. Bonds6

About methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 71494454) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID71494454
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESC#CCNCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ccccn2)N1
InChIInChI=1S/C21H18ClFN4O2/c1-3-9-24-12-17-18(21(28)29-2)19(14-8-7-13(23)11-15(14)22)27-20(26-17)16-6-4-5-10-25-16/h1,4-8,10-11,19,24H,9,12H2,2H3,(H,26,27)
InChIKeyRCMOGFUMWNDDEB-UHFFFAOYSA-N
XLogP2.62
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
CID 118287392
methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 148710138
1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
CID 118283955
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 146182550
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084953
N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide
CID 118283974
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 71494454) is methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is C#CCNCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ccccn2)N1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RCMOGFUMWNDDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-3-9-24-12-17-18(21(28)29-2)19(14-8-7-13(23)11-15(14)22)27-20(26-17)16-6-4-5-10-25-16/h1,4-8,10-11,19,24H,9,12H2,2H3,(H,26,27).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71494454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).