5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate

C25H24F2N12O8 — CID 146197268

IUPAC5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F.Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)O)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C13H13FN6O4.C12H11FN6O4/c1-24-12(23)9-7(14)2-5(4-17-9)18-8(21)3-6-10(15)19-13(16)20-11(6)22;13-6-1-4(3-16-8(6)11(22)23)17-7(20)2-5-9(14)18-12(15)19-10(5)21/h2,4H,3H2,1H3,(H,18,21)(H5,15,16,19,20,22);1,3H,2H2,(H,17,20)(H,22,23)(H5,14,15,18,19,21)
InChIKeyCQPPNSKMYBFAAW-UHFFFAOYSA-N
MW658.54 g/mol
LogP-1.22
Rot. Bonds8

About 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate

5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate (PubChem CID 146197268) has the molecular formula C25H24F2N12O8 and a molecular weight of 658.54 g/mol. Its IUPAC name is 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
PubChem CID146197268
Molecular FormulaC25H24F2N12O8
Molecular Weight658.54 g/mol
Exact Mass658.18
IUPAC Name5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F.Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)O)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C13H13FN6O4.C12H11FN6O4/c1-24-12(23)9-7(14)2-5(4-17-9)18-8(21)3-6-10(15)19-13(16)20-11(6)22;13-6-1-4(3-16-8(6)11(22)23)17-7(20)2-5-9(14)18-12(15)19-10(5)21/h2,4H,3H2,1H3,(H,18,21)(H5,15,16,19,20,22);1,3H,2H2,(H,17,20)(H,22,23)(H5,14,15,18,19,21)
InChIKeyCQPPNSKMYBFAAW-UHFFFAOYSA-N
XLogP-1.22
TPSA343.16 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 5-1.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
The IUPAC name of 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate (CID 146197268) is 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F.Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)O)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
The InChIKey is CQPPNSKMYBFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O4.C12H11FN6O4/c1-24-12(23)9-7(14)2-5(4-17-9)18-8(21)3-6-10(15)19-13(16)20-11(6)22;13-6-1-4(3-16-8(6)11(22)23)17-7(20)2-5-9(14)18-12(15)19-10(5)21/h2,4H,3H2,1H3,(H,18,21)(H5,15,16,19,20,22);1,3H,2H2,(H,17,20)(H,22,23)(H5,14,15,18,19,21).
What are the key properties of 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate has a molecular weight of 658.54 g/mol, XLogP of -1.22, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 146197268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).