propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate

C19H17ClN4O2 — CID 19711154

IUPACpropan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-12(2)26-18(25)14-4-3-5-15(10-14)23-19-22-9-7-16(24-19)13-6-8-21-17(20)11-13/h3-12H,1-2H3,(H,22,23,24)
InChIKeyHHWZYRSJMRKYQI-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.50
Rot. Bonds5

About propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate

propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 19711154) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
PubChem CID19711154
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namepropan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-12(2)26-18(25)14-4-3-5-15(10-14)23-19-22-9-7-16(24-19)13-6-8-21-17(20)11-13/h3-12H,1-2H3,(H,22,23,24)
InChIKeyHHWZYRSJMRKYQI-UHFFFAOYSA-N
XLogP4.50
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate (CID 19711154) is propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate is CC(C)OC(=O)c1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.
What is the InChIKey of propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is HHWZYRSJMRKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12(2)26-18(25)14-4-3-5-15(10-14)23-19-22-9-7-16(24-19)13-6-8-21-17(20)11-13/h3-12H,1-2H3,(H,22,23,24).
What are the key properties of propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate?
propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 368.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 19711154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).