ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate

C23H21FN4O3 — CID 155580138

IUPACethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3ccccc3)c12
InChIInChI=1S/C23H21FN4O3/c1-3-31-22(29)20-21-16(15-8-5-4-6-9-15)12-25-23(28(21)14-27-20)26-13-17-18(24)10-7-11-19(17)30-2/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyLNTAFVKHGSPPGY-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.33
Rot. Bonds7

About ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 155580138) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID155580138
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Nameethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3ccccc3)c12
InChIInChI=1S/C23H21FN4O3/c1-3-31-22(29)20-21-16(15-8-5-4-6-9-15)12-25-23(28(21)14-27-20)26-13-17-18(24)10-7-11-19(17)30-2/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyLNTAFVKHGSPPGY-UHFFFAOYSA-N
XLogP4.33
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 11-[(4-methoxyphenyl)methyl]-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 10202697
Ethyl 8-bromo-5-(((5-fluoro-2,3-
CID 132257421
5-(furan-2-ylmethylamino)-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580118
Ethyl 5-(furan-2-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580134
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580140
Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580169
Ethyl 5-[(2-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580189
Ethyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580193
Ethyl 5-(1,3-benzodioxol-4-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 156012672
US10676479, Example 95
CID 139346167
US10676479, Example 92
CID 139346246
Ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134145587

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (CID 155580138) is ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3ccccc3)c12.
What is the InChIKey of ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is LNTAFVKHGSPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-3-31-22(29)20-21-16(15-8-5-4-6-9-15)12-25-23(28(21)14-27-20)26-13-17-18(24)10-7-11-19(17)30-2/h4-12,14H,3,13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 155580138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).