methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate

C20H21FN8O4 — CID 123516515

IUPACmethyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
SMILES[H]/N=C(/c1nc(N)c(N(C)C(=O)OC)c(N)n1)c1cccnc1NC(O)(O)c1ccccc1F
InChIInChI=1S/C20H21FN8O4/c1-29(19(30)33-2)14-15(23)26-18(27-16(14)24)13(22)10-6-5-9-25-17(10)28-20(31,32)11-7-3-4-8-12(11)21/h3-9,22,31-32H,1-2H3,(H,25,28)(H4,23,24,26,27)/b22-13+
InChIKeyVARUKTSSMDZURX-LPYMAVHISA-N
MW456.44 g/mol
LogP1.00
Rot. Bonds6

About methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate

methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 123516515) has the molecular formula C20H21FN8O4 and a molecular weight of 456.44 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID123516515
Molecular FormulaC20H21FN8O4
Molecular Weight456.44 g/mol
Exact Mass456.17
IUPAC Namemethyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
SMILES[H]/N=C(/c1nc(N)c(N(C)C(=O)OC)c(N)n1)c1cccnc1NC(O)(O)c1ccccc1F
InChIInChI=1S/C20H21FN8O4/c1-29(19(30)33-2)14-15(23)26-18(27-16(14)24)13(22)10-6-5-9-25-17(10)28-20(31,32)11-7-3-4-8-12(11)21/h3-9,22,31-32H,1-2H3,(H,25,28)(H4,23,24,26,27)/b22-13+
InChIKeyVARUKTSSMDZURX-LPYMAVHISA-N
XLogP1.00
TPSA196.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.44
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate (CID 123516515) is methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate is [H]/N=C(/c1nc(N)c(N(C)C(=O)OC)c(N)n1)c1cccnc1NC(O)(O)c1ccccc1F.
What is the InChIKey of methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is VARUKTSSMDZURX-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21FN8O4/c1-29(19(30)33-2)14-15(23)26-18(27-16(14)24)13(22)10-6-5-9-25-17(10)28-20(31,32)11-7-3-4-8-12(11)21/h3-9,22,31-32H,1-2H3,(H,25,28)(H4,23,24,26,27)/b22-13+.
What are the key properties of methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 456.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[2-[[(2-fluorophenyl)-dihydroxymethyl]amino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 123516515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).