3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C15H20N4OS — CID 106311691

IUPAC3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1cc(NCCSCCCO)nc(-c2ccccc2)n1
InChIInChI=1S/C15H20N4OS/c16-13-11-14(17-7-10-21-9-4-8-20)19-15(18-13)12-5-2-1-3-6-12/h1-3,5-6,11,20H,4,7-10H2,(H3,16,17,18,19)
InChIKeyHBOZQDJYSHOBKF-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.25
Rot. Bonds8

About 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311691) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311691
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1cc(NCCSCCCO)nc(-c2ccccc2)n1
InChIInChI=1S/C15H20N4OS/c16-13-11-14(17-7-10-21-9-4-8-20)19-15(18-13)12-5-2-1-3-6-12/h1-3,5-6,11,20H,4,7-10H2,(H3,16,17,18,19)
InChIKeyHBOZQDJYSHOBKF-UHFFFAOYSA-N
XLogP2.25
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311801
2-[(6-amino-2-phenylpyrimidin-4-yl)amino]propane-1,3-diol
CID 112559838
5-[(6-amino-2-phenylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106163239
3-[2-[[6-amino-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 104696769
4-N-ethyl-2-phenylpyrimidine-4,6-diamine
CID 112559773
3-[(6-amino-2-phenylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
CID 106179314
2-[(6-hydrazinyl-2-phenylpyrimidin-4-yl)amino]ethanol
CID 112559967
2-phenyl-4-N-(2-thiophen-3-ylethyl)pyrimidine-4,6-diamine
CID 115915460
3-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311435
3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311755
3-[2-[(6-fluoro-2-pyridinyl)amino]ethylsulfanyl]propan-1-ol
CID 103702970
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311691) is 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is Nc1cc(NCCSCCCO)nc(-c2ccccc2)n1.
What is the InChIKey of 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is HBOZQDJYSHOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c16-13-11-14(17-7-10-21-9-4-8-20)19-15(18-13)12-5-2-1-3-6-12/h1-3,5-6,11,20H,4,7-10H2,(H3,16,17,18,19).
What are the key properties of 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 304.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-amino-2-phenylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).