methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate

C21H19N3O4 — CID 69210521

IUPACmethyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(C2=Nc3occc3C(N)N2c2ccc(OC)cc2)c1
InChIInChI=1S/C21H19N3O4/c1-26-16-8-6-15(7-9-16)24-18(22)17-10-11-28-20(17)23-19(24)13-4-3-5-14(12-13)21(25)27-2/h3-12,18H,22H2,1-2H3
InChIKeyZJFLMNCOKZRRSN-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate

methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate (PubChem CID 69210521) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate
PubChem CID69210521
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(C2=Nc3occc3C(N)N2c2ccc(OC)cc2)c1
InChIInChI=1S/C21H19N3O4/c1-26-16-8-6-15(7-9-16)24-18(22)17-10-11-28-20(17)23-19(24)13-4-3-5-14(12-13)21(25)27-2/h3-12,18H,22H2,1-2H3
InChIKeyZJFLMNCOKZRRSN-UHFFFAOYSA-N
XLogP3.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate (CID 69210521) is methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate is COC(=O)c1cccc(C2=Nc3occc3C(N)N2c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate?
The InChIKey is ZJFLMNCOKZRRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-26-16-8-6-15(7-9-16)24-18(22)17-10-11-28-20(17)23-19(24)13-4-3-5-14(12-13)21(25)27-2/h3-12,18H,22H2,1-2H3.
What are the key properties of methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate?
methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate has a molecular weight of 377.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 69210521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).