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

C17H16F2N6O2 — CID 178058970

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)[nH]c(C)c(N(N)c3cc(F)c(F)cc3N)c2=O)cn1
InChIInChI=1S/C17H16F2N6O2/c1-8-3-4-10(7-22-8)24-16(26)15(9(2)23-17(24)27)25(21)14-6-12(19)11(18)5-13(14)20/h3-7H,20-21H2,1-2H3,(H,23,27)
InChIKeyNFWISYBYNUTVHC-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.41
Rot. Bonds3

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

5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione (PubChem CID 178058970) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
PubChem CID178058970
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)[nH]c(C)c(N(N)c3cc(F)c(F)cc3N)c2=O)cn1
InChIInChI=1S/C17H16F2N6O2/c1-8-3-4-10(7-22-8)24-16(26)15(9(2)23-17(24)27)25(21)14-6-12(19)11(18)5-13(14)20/h3-7H,20-21H2,1-2H3,(H,23,27)
InChIKeyNFWISYBYNUTVHC-UHFFFAOYSA-N
XLogP1.41
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.41
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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Related Compounds

5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178058775
4-[amino-(3-fluoro-2-pyridinyl)amino]-6-methylpyridin-3-amine
CID 129152819
5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
CID 178059032
2-fluoro-6-(6-methyl-3-pyridinyl)thieno[2,3-c]pyridin-7-one
CID 177336162
3-(4-methylphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 848491
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058854
4-hydroxy-1-(6-methyl-3-pyridinyl)-6-oxopyridine-2-carboxylic acid
CID 114207546
5-methoxy-1-methyl-3-(6-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 177336311
(1R,5S)-6-(6-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 66757631
4,5-dimethyl-1-(6-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 156748404
1-methyl-3-(6-methyl-3-pyridinyl)imidazolidin-2-one
CID 170445532
4-(4-amino-3-fluorophenyl)-1,2,4-triazolidine-3,5-dione
CID 107409343

Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione (CID 178058970) is 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione is Cc1ccc(-n2c(=O)[nH]c(C)c(N(N)c3cc(F)c(F)cc3N)c2=O)cn1.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NFWISYBYNUTVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c1-8-3-4-10(7-22-8)24-16(26)15(9(2)23-17(24)27)25(21)14-6-12(19)11(18)5-13(14)20/h3-7H,20-21H2,1-2H3,(H,23,27).
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione has a molecular weight of 374.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).