ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate

C18H17ClN6O2 — CID 19153439

IUPACethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3cccnc3Cl)c2N)c1
InChIInChI=1S/C18H17ClN6O2/c1-2-27-18(26)11-5-3-6-12(9-11)24-16-14(20)17(23-10-22-16)25-13-7-4-8-21-15(13)19/h3-10H,2,20H2,1H3,(H2,22,23,24,25)
InChIKeyKVRYXHNVRMCDSK-UHFFFAOYSA-N
MW384.83 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19153439) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19153439
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Nameethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3cccnc3Cl)c2N)c1
InChIInChI=1S/C18H17ClN6O2/c1-2-27-18(26)11-5-3-6-12(9-11)24-16-14(20)17(23-10-22-16)25-13-7-4-8-21-15(13)19/h3-10H,2,20H2,1H3,(H2,22,23,24,25)
InChIKeyKVRYXHNVRMCDSK-UHFFFAOYSA-N
XLogP3.77
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
6-N-(3-bromophenyl)-4-N-(2-chloro-3-pyridinyl)pyrimidine-4,5,6-triamine
CID 19152998
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152054
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
N'-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate (CID 19153439) is ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Nc3cccnc3Cl)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is KVRYXHNVRMCDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c1-2-27-18(26)11-5-3-6-12(9-11)24-16-14(20)17(23-10-22-16)25-13-7-4-8-21-15(13)19/h3-10H,2,20H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 384.83 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19153439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).