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

C20H15ClF2N4O2 — CID 20824245

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1cccc(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C20H15ClF2N4O2/c21-15-7-13(4-5-16(15)23)10-25-20(29)18-8-17(26-11-27-18)19(28)24-9-12-2-1-3-14(22)6-12/h1-8,11H,9-10H2,(H,24,28)(H,25,29)
InChIKeyYJTPHWQXHDBPBD-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.27
Rot. Bonds6

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

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 20824245) has the molecular formula C20H15ClF2N4O2 and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID20824245
Molecular FormulaC20H15ClF2N4O2
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1cccc(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C20H15ClF2N4O2/c21-15-7-13(4-5-16(15)23)10-25-20(29)18-8-17(26-11-27-18)19(28)24-9-12-2-1-3-14(22)6-12/h1-8,11H,9-10H2,(H,24,28)(H,25,29)
InChIKeyYJTPHWQXHDBPBD-UHFFFAOYSA-N
XLogP3.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.27
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;hydrochloride
CID 162338345
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 157090160
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
2,4-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 127502749
N-[(3-chloro-4-fluorophenyl)methyl]-6-hydrazinylpyridine-2-carboxamide
CID 62533307
2-N,4-N-bis[(3-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 10293185
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784346
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 20824245) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is O=C(NCc1cccc(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-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is YJTPHWQXHDBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2/c21-15-7-13(4-5-16(15)23)10-25-20(29)18-8-17(26-11-27-18)19(28)24-9-12-2-1-3-14(22)6-12/h1-8,11H,9-10H2,(H,24,28)(H,25,29).
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 416.82 g/mol, XLogP of 3.27, 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-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 20824245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).