6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one

C16H21N3OS — CID 56951318

IUPAC6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O
InChIInChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(20)19(15)4/h5-9H,10,17H2,1-4H3
InChIKeyAJMIFZLEDTUBTN-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.95
Rot. Bonds3

About 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one

6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one (PubChem CID 56951318) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
PubChem CID56951318
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O
InChIInChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(20)19(15)4/h5-9H,10,17H2,1-4H3
InChIKeyAJMIFZLEDTUBTN-UHFFFAOYSA-N
XLogP2.95
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one (CID 56951318) is 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one is Cn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O.
What is the InChIKey of 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The InChIKey is AJMIFZLEDTUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(20)19(15)4/h5-9H,10,17H2,1-4H3.
What are the key properties of 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 303.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 56951318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).