3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione

C16H13ClF2N6O2 — CID 178058956

IUPAC3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc(Cl)c2)c(=O)c1N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C16H13ClF2N6O2/c1-7-14(25(21)13-4-11(19)10(18)3-12(13)20)15(26)24(16(27)23-7)9-2-8(17)5-22-6-9/h2-6H,20-21H2,1H3,(H,23,27)
InChIKeyYXIDISPDFWFMSM-UHFFFAOYSA-N
MW394.77 g/mol
LogP1.75
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione

3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 178058956) has the molecular formula C16H13ClF2N6O2 and a molecular weight of 394.77 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID178058956
Molecular FormulaC16H13ClF2N6O2
Molecular Weight394.77 g/mol
Exact Mass394.08
IUPAC Name3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc(Cl)c2)c(=O)c1N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C16H13ClF2N6O2/c1-7-14(25(21)13-4-11(19)10(18)3-12(13)20)15(26)24(16(27)23-7)9-2-8(17)5-22-6-9/h2-6H,20-21H2,1H3,(H,23,27)
InChIKeyYXIDISPDFWFMSM-UHFFFAOYSA-N
XLogP1.75
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione (CID 178058956) is 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(-c2cncc(Cl)c2)c(=O)c1N(N)c1cc(F)c(F)cc1N.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is YXIDISPDFWFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N6O2/c1-7-14(25(21)13-4-11(19)10(18)3-12(13)20)15(26)24(16(27)23-7)9-2-8(17)5-22-6-9/h2-6H,20-21H2,1H3,(H,23,27).
What are the key properties of 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione?
3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 394.77 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).