3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate

C23H24ClN4O4S- — CID 174851833

IUPAC3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCCS(=O)[O-])cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O4S/c1-15-18(4-2-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-3-13-33(30)31/h2,4-9,14H,3,10-13H2,1H3,(H,30,31)(H3,25,26,27,28)/p-1
InChIKeyOOJFVLMBKBSFJU-UHFFFAOYSA-M
MW487.99 g/mol
LogP3.77
Rot. Bonds10

About 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate

3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate (PubChem CID 174851833) has the molecular formula C23H24ClN4O4S- and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate.

Molecular Properties

Compound Name3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate
PubChem CID174851833
Molecular FormulaC23H24ClN4O4S-
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCCS(=O)[O-])cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O4S/c1-15-18(4-2-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-3-13-33(30)31/h2,4-9,14H,3,10-13H2,1H3,(H,30,31)(H3,25,26,27,28)/p-1
InChIKeyOOJFVLMBKBSFJU-UHFFFAOYSA-M
XLogP3.77
TPSA130.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate?
The IUPAC name of 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate (CID 174851833) is 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate.
What is the SMILES notation for 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate?
The canonical SMILES for 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCCS(=O)[O-])cc2)nc(N)n1.
What is the InChIKey of 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate?
The InChIKey is OOJFVLMBKBSFJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25ClN4O4S/c1-15-18(4-2-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-3-13-33(30)31/h2,4-9,14H,3,10-13H2,1H3,(H,30,31)(H3,25,26,27,28)/p-1.
What are the key properties of 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate?
3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate has a molecular weight of 487.99 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoyl]oxypropane-1-sulfinate is sourced from PubChem (CID 174851833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).