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

C22H22ClFN4O3 — CID 46185256

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C22H22ClFN4O3/c1-30-22(29)19-18(13-28-8-10-31-11-9-28)26-21(17-4-2-3-7-25-17)27-20(19)15-6-5-14(24)12-16(15)23/h2-7,12,20H,8-11,13H2,1H3,(H,26,27)
InChIKeyWZRJKZMQLKBABG-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.72
Rot. Bonds5

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

methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 46185256) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID46185256
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C22H22ClFN4O3/c1-30-22(29)19-18(13-28-8-10-31-11-9-28)26-21(17-4-2-3-7-25-17)27-20(19)15-6-5-14(24)12-16(15)23/h2-7,12,20H,8-11,13H2,1H3,(H,26,27)
InChIKeyWZRJKZMQLKBABG-UHFFFAOYSA-N
XLogP2.72
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 46185256) is methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WZRJKZMQLKBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-30-22(29)19-18(13-28-8-10-31-11-9-28)26-21(17-4-2-3-7-25-17)27-20(19)15-6-5-14(24)12-16(15)23/h2-7,12,20H,8-11,13H2,1H3,(H,26,27).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 444.89 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46185256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).