4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C16H21N3O3S — CID 135547371

IUPAC4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCCOc1ccccc1OCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C16H21N3O3S/c1-2-3-8-21-12-6-4-5-7-13(12)22-9-10-23-16-18-14(17)11-15(20)19-16/h4-7,11H,2-3,8-10H2,1H3,(H3,17,18,19,20)
InChIKeySNDMVOXCOJXCPI-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.70
Rot. Bonds9

About 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135547371) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135547371
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCCOc1ccccc1OCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C16H21N3O3S/c1-2-3-8-21-12-6-4-5-7-13(12)22-9-10-23-16-18-14(17)11-15(20)19-16/h4-7,11H,2-3,8-10H2,1H3,(H3,17,18,19,20)
InChIKeySNDMVOXCOJXCPI-UHFFFAOYSA-N
XLogP2.70
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135547371) is 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is CCCCOc1ccccc1OCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is SNDMVOXCOJXCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-3-8-21-12-6-4-5-7-13(12)22-9-10-23-16-18-14(17)11-15(20)19-16/h4-7,11H,2-3,8-10H2,1H3,(H3,17,18,19,20).
What are the key properties of 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 335.43 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).