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

C20H16Cl2F2N4O2 — CID 162338345

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
SMILESCl.O=C(NCc1cccc(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C20H15ClF2N4O2.ClH/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);1H
InChIKeyBPKSYRUPIXTLEY-UHFFFAOYSA-N
MW453.28 g/mol
LogP3.69
Rot. Bonds6

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

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride (PubChem CID 162338345) has the molecular formula C20H16Cl2F2N4O2 and a molecular weight of 453.28 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
PubChem CID162338345
Molecular FormulaC20H16Cl2F2N4O2
Molecular Weight453.28 g/mol
Exact Mass452.06
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
SMILESCl.O=C(NCc1cccc(F)c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C20H15ClF2N4O2.ClH/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);1H
InChIKeyBPKSYRUPIXTLEY-UHFFFAOYSA-N
XLogP3.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.69
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-[(3,4-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;hydrochloride?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride (CID 162338345) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BPKSYRUPIXTLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2.ClH/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);1H.
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride?
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride has a molecular weight of 453.28 g/mol, XLogP of 3.69, 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;hydrochloride is sourced from PubChem (CID 162338345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).