2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C23H25ClN4O4 — CID 118559435

IUPAC2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCC(O)CO)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O4/c1-14-18(3-2-4-19(14)24)20-11-21(28-23(25)27-20)26-10-9-15-5-7-16(8-6-15)22(31)32-13-17(30)12-29/h2-8,11,17,29-30H,9-10,12-13H2,1H3,(H3,25,26,27,28)
InChIKeyLDLLZZPEWFEJNU-UHFFFAOYSA-N
MW456.93 g/mol
LogP2.85
Rot. Bonds9

About 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 118559435) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID118559435
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCC(O)CO)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O4/c1-14-18(3-2-4-19(14)24)20-11-21(28-23(25)27-20)26-10-9-15-5-7-16(8-6-15)22(31)32-13-17(30)12-29/h2-8,11,17,29-30H,9-10,12-13H2,1H3,(H3,25,26,27,28)
InChIKeyLDLLZZPEWFEJNU-UHFFFAOYSA-N
XLogP2.85
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 118559435) is 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCC(O)CO)cc2)nc(N)n1.
What is the InChIKey of 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is LDLLZZPEWFEJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-14-18(3-2-4-19(14)24)20-11-21(28-23(25)27-20)26-10-9-15-5-7-16(8-6-15)22(31)32-13-17(30)12-29/h2-8,11,17,29-30H,9-10,12-13H2,1H3,(H3,25,26,27,28).
What are the key properties of 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 456.93 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118559435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).