tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate

C19H25N3O3 — CID 58289776

IUPACtert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cnc(-c2cccc(CO)c2)nc1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)20-9-5-7-15-11-21-17(22-12-15)16-8-4-6-14(10-16)13-23/h4,6,8,10-12,23H,5,7,9,13H2,1-3H3,(H,20,24)
InChIKeyPBJYHHYWYZKFCO-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate

tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate (PubChem CID 58289776) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
PubChem CID58289776
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cnc(-c2cccc(CO)c2)nc1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)20-9-5-7-15-11-21-17(22-12-15)16-8-4-6-14(10-16)13-23/h4,6,8,10-12,23H,5,7,9,13H2,1-3H3,(H,20,24)
InChIKeyPBJYHHYWYZKFCO-UHFFFAOYSA-N
XLogP3.09
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propylcarbamic acid
CID 67224557
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate (CID 58289776) is tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cnc(-c2cccc(CO)c2)nc1.
What is the InChIKey of tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate?
The InChIKey is PBJYHHYWYZKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)20-9-5-7-15-11-21-17(22-12-15)16-8-4-6-14(10-16)13-23/h4,6,8,10-12,23H,5,7,9,13H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate?
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate has a molecular weight of 343.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate is sourced from PubChem (CID 58289776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).