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

C23H25ClN4O2 — CID 118559256

IUPACpropan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OC(C)C)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O2/c1-14(2)30-22(29)17-9-7-16(8-10-17)11-12-26-21-13-20(27-23(25)28-21)18-5-4-6-19(24)15(18)3/h4-10,13-14H,11-12H2,1-3H3,(H3,25,26,27,28)
InChIKeyNEGYBWLFOYYESX-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.91
Rot. Bonds7

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

propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 118559256) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID118559256
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Namepropan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OC(C)C)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O2/c1-14(2)30-22(29)17-9-7-16(8-10-17)11-12-26-21-13-20(27-23(25)28-21)18-5-4-6-19(24)15(18)3/h4-10,13-14H,11-12H2,1-3H3,(H3,25,26,27,28)
InChIKeyNEGYBWLFOYYESX-UHFFFAOYSA-N
XLogP4.91
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 118559256) is propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OC(C)C)cc2)nc(N)n1.
What is the InChIKey of propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is NEGYBWLFOYYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-14(2)30-22(29)17-9-7-16(8-10-17)11-12-26-21-13-20(27-23(25)28-21)18-5-4-6-19(24)15(18)3/h4-10,13-14H,11-12H2,1-3H3,(H3,25,26,27,28).
What are the key properties of propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 424.93 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118559256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).