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

C20H21FN8O2 — CID 118881826

IUPACmethyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
SMILES[H]/N=C(/c1nc(N)c(N(C)C(=O)OC)c(N)n1)c1cccnc1NCc1ccccc1F
InChIInChI=1S/C20H21FN8O2/c1-29(20(30)31-2)15-16(23)27-19(28-17(15)24)14(22)12-7-5-9-25-18(12)26-10-11-6-3-4-8-13(11)21/h3-9,22H,10H2,1-2H3,(H,25,26)(H4,23,24,27,28)/b22-14+
InChIKeyNAGNGWHLOOMROP-HYARGMPZSA-N
MW424.44 g/mol
LogP2.41
Rot. Bonds6

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

methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 118881826) has the molecular formula C20H21FN8O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID118881826
Molecular FormulaC20H21FN8O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Namemethyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
SMILES[H]/N=C(/c1nc(N)c(N(C)C(=O)OC)c(N)n1)c1cccnc1NCc1ccccc1F
InChIInChI=1S/C20H21FN8O2/c1-29(20(30)31-2)15-16(23)27-19(28-17(15)24)14(22)12-7-5-9-25-18(12)26-10-11-6-3-4-8-13(11)21/h3-9,22H,10H2,1-2H3,(H,25,26)(H4,23,24,27,28)/b22-14+
InChIKeyNAGNGWHLOOMROP-HYARGMPZSA-N
XLogP2.41
TPSA156.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate (CID 118881826) is methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate is [H]/N=C(/c1nc(N)c(N(C)C(=O)OC)c(N)n1)c1cccnc1NCc1ccccc1F.
What is the InChIKey of methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is NAGNGWHLOOMROP-HYARGMPZSA-N. The full InChI is InChI=1S/C20H21FN8O2/c1-29(20(30)31-2)15-16(23)27-19(28-17(15)24)14(22)12-7-5-9-25-18(12)26-10-11-6-3-4-8-13(11)21/h3-9,22H,10H2,1-2H3,(H,25,26)(H4,23,24,27,28)/b22-14+.
What are the key properties of methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 424.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 118881826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).