5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione

C25H18Cl2F2N6O2 — CID 178058898

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(Cl)c(Cl)c2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C25H18Cl2F2N6O2/c1-3-6-33-22(14-4-5-16(26)17(27)8-14)23(35(31)21-10-19(29)18(28)9-20(21)30)24(36)34(25(33)37)15-7-13(2)11-32-12-15/h1,4-5,7-12H,6,30-31H2,2H3
InChIKeyXKZNVRVJYAGKCQ-UHFFFAOYSA-N
MW543.36 g/mol
LogP4.18
Rot. Bonds5

About 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione

5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058898) has the molecular formula C25H18Cl2F2N6O2 and a molecular weight of 543.36 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058898
Molecular FormulaC25H18Cl2F2N6O2
Molecular Weight543.36 g/mol
Exact Mass542.08
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(Cl)c(Cl)c2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C25H18Cl2F2N6O2/c1-3-6-33-22(14-4-5-16(26)17(27)8-14)23(35(31)21-10-19(29)18(28)9-20(21)30)24(36)34(25(33)37)15-7-13(2)11-32-12-15/h1,4-5,7-12H,6,30-31H2,2H3
InChIKeyXKZNVRVJYAGKCQ-UHFFFAOYSA-N
XLogP4.18
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 178058757
CID 178058757
CID 178058771
CID 178058771
CID 178058788
CID 178058788
CID 178058792
CID 178058792
CID 178058820
CID 178058820
CID 178058829
CID 178058829
CID 178058833
CID 178058833
CID 178058835
CID 178058835
CID 178058902
CID 178058902
CID 178058912
CID 178058912
CID 178058923
CID 178058923
CID 178058926
CID 178058926

Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058898) is 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2ccc(Cl)c(Cl)c2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is XKZNVRVJYAGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N6O2/c1-3-6-33-22(14-4-5-16(26)17(27)8-14)23(35(31)21-10-19(29)18(28)9-20(21)30)24(36)34(25(33)37)15-7-13(2)11-32-12-15/h1,4-5,7-12H,6,30-31H2,2H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 543.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-6-(3,4-dichlorophenyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).