4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide

C20H14ClF3N4O2 — CID 20824244

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C20H14ClF3N4O2/c21-13-5-11(1-3-14(13)22)8-25-19(29)17-7-18(28-10-27-17)20(30)26-9-12-2-4-15(23)16(24)6-12/h1-7,10H,8-9H2,(H,25,29)(H,26,30)
InChIKeyFEBLLLAFJSVVHC-UHFFFAOYSA-N
MW434.81 g/mol
LogP3.41
Rot. Bonds6

About 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 20824244) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID20824244
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C20H14ClF3N4O2/c21-13-5-11(1-3-14(13)22)8-25-19(29)17-7-18(28-10-27-17)20(30)26-9-12-2-4-15(23)16(24)6-12/h1-7,10H,8-9H2,(H,25,29)(H,26,30)
InChIKeyFEBLLLAFJSVVHC-UHFFFAOYSA-N
XLogP3.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784346
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369569
6-(3-chloro-4-fluoroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347455
5,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 62537774
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110794473
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N-[(3-chloro-4-fluorophenyl)methyl]quinoline-2-carboxamide
CID 71822257

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 20824244) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1.
What is the InChIKey of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is FEBLLLAFJSVVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c21-13-5-11(1-3-14(13)22)8-25-19(29)17-7-18(28-10-27-17)20(30)26-9-12-2-4-15(23)16(24)6-12/h1-7,10H,8-9H2,(H,25,29)(H,26,30).
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 434.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 20824244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).