tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid

C19H23N3O3 — CID 67223843

IUPACtert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid
SMILESCC(C)(C)N(CC=Cc1cnc(-c2cccc(CO)c2)nc1)C(=O)O
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22(18(24)25)9-5-7-15-11-20-17(21-12-15)16-8-4-6-14(10-16)13-23/h4-8,10-12,23H,9,13H2,1-3H3,(H,24,25)
InChIKeyWBOSYZLOSFZVMH-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid

tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid (PubChem CID 67223843) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid
PubChem CID67223843
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid
SMILESCC(C)(C)N(CC=Cc1cnc(-c2cccc(CO)c2)nc1)C(=O)O
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22(18(24)25)9-5-7-15-11-20-17(21-12-15)16-8-4-6-14(10-16)13-23/h4-8,10-12,23H,9,13H2,1-3H3,(H,24,25)
InChIKeyWBOSYZLOSFZVMH-UHFFFAOYSA-N
XLogP3.43
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid (CID 67223843) is tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid is CC(C)(C)N(CC=Cc1cnc(-c2cccc(CO)c2)nc1)C(=O)O.
What is the InChIKey of tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid?
The InChIKey is WBOSYZLOSFZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)22(18(24)25)9-5-7-15-11-20-17(21-12-15)16-8-4-6-14(10-16)13-23/h4-8,10-12,23H,9,13H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid?
tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid has a molecular weight of 341.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]prop-2-enyl]carbamic acid is sourced from PubChem (CID 67223843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).