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

C24H27F2N7O2 — CID 178058835

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(CN(CC)CC)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C24H27F2N7O2/c1-5-8-31-21(14-30(6-2)7-3)22(33(28)20-11-18(26)17(25)10-19(20)27)23(34)32(24(31)35)16-9-15(4)12-29-13-16/h1,9-13H,6-8,14,27-28H2,2-4H3
InChIKeyWDLPYRSDSRBSEG-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.05
Rot. Bonds8

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

5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058835) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058835
Molecular FormulaC24H27F2N7O2
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(CN(CC)CC)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C24H27F2N7O2/c1-5-8-31-21(14-30(6-2)7-3)22(33(28)20-11-18(26)17(25)10-19(20)27)23(34)32(24(31)35)16-9-15(4)12-29-13-16/h1,9-13H,6-8,14,27-28H2,2-4H3
InChIKeyWDLPYRSDSRBSEG-UHFFFAOYSA-N
XLogP2.05
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058835) is 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-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-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(CN(CC)CC)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-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is WDLPYRSDSRBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c1-5-8-31-21(14-30(6-2)7-3)22(33(28)20-11-18(26)17(25)10-19(20)27)23(34)32(24(31)35)16-9-15(4)12-29-13-16/h1,9-13H,6-8,14,27-28H2,2-4H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 483.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-6-(diethylaminomethyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).