4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid

C19H19N3O5 — CID 139560617

IUPAC4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3ccoc23)c1
InChIInChI=1S/C19H19N3O5/c1-19(2,3)27-18(25)20-10-11-5-4-6-12(9-11)14-15-13(7-8-26-15)21-16(22-14)17(23)24/h4-9H,10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyWFMPOFAGOYPJLW-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.61
Rot. Bonds4

About 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid

4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 139560617) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid
PubChem CID139560617
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3ccoc23)c1
InChIInChI=1S/C19H19N3O5/c1-19(2,3)27-18(25)20-10-11-5-4-6-12(9-11)14-15-13(7-8-26-15)21-16(22-14)17(23)24/h4-9H,10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyWFMPOFAGOYPJLW-UHFFFAOYSA-N
XLogP3.61
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid (CID 139560617) is 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid is CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3ccoc23)c1.
What is the InChIKey of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid?
The InChIKey is WFMPOFAGOYPJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-19(2,3)27-18(25)20-10-11-5-4-6-12(9-11)14-15-13(7-8-26-15)21-16(22-14)17(23)24/h4-9H,10H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid?
4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 369.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]furo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 139560617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).