6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one

C17H12Cl3N3OS — CID 4277996

IUPAC6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
SMILESNc1cc(=O)nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3N3OS/c18-11-2-4-12(5-3-11)23-15(21)8-16(24)22-17(23)25-9-10-1-6-13(19)14(20)7-10/h1-8H,9,21H2
InChIKeyNDXKPVBLAUFJDW-UHFFFAOYSA-N
MW412.73 g/mol
LogP5.07
Rot. Bonds4

About 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one

6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one (PubChem CID 4277996) has the molecular formula C17H12Cl3N3OS and a molecular weight of 412.73 g/mol. Its IUPAC name is 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
PubChem CID4277996
Molecular FormulaC17H12Cl3N3OS
Molecular Weight412.73 g/mol
Exact Mass410.98
IUPAC Name6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
SMILESNc1cc(=O)nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3N3OS/c18-11-2-4-12(5-3-11)23-15(21)8-16(24)22-17(23)25-9-10-1-6-13(19)14(20)7-10/h1-8H,9,21H2
InChIKeyNDXKPVBLAUFJDW-UHFFFAOYSA-N
XLogP5.07
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.73
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one
CID 3621924
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 5004375
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 3636420
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-cyanophenyl)acetamide
CID 4058400
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5071804
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5167969
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333843
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901
ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333847

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one (CID 4277996) is 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one is Nc1cc(=O)nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one?
The InChIKey is NDXKPVBLAUFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3OS/c18-11-2-4-12(5-3-11)23-15(21)8-16(24)22-17(23)25-9-10-1-6-13(19)14(20)7-10/h1-8H,9,21H2.
What are the key properties of 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one?
6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one has a molecular weight of 412.73 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 4277996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).