ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate

C23H23ClN4O4 — CID 10139077

IUPACethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C23H23ClN4O4/c1-5-31-21(29)16-9-15(12-25-13-16)19-11-20(27-14-26-19)28(22(30)32-23(2,3)4)18-8-6-7-17(24)10-18/h6-14H,5H2,1-4H3
InChIKeyFICNCYQYSXVPFT-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.44
Rot. Bonds5

About ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate

ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate (PubChem CID 10139077) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate
PubChem CID10139077
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Nameethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C23H23ClN4O4/c1-5-31-21(29)16-9-15(12-25-13-16)19-11-20(27-14-26-19)28(22(30)32-23(2,3)4)18-8-6-7-17(24)10-18/h6-14H,5H2,1-4H3
InChIKeyFICNCYQYSXVPFT-UHFFFAOYSA-N
XLogP5.44
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate
CID 21300365
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate
CID 71048864
tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate
CID 11488891
tert-butyl N-(3-chlorophenyl)-N-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
CID 11191202
[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate
CID 21300379
tert-butyl N-(3-methylphenyl)-N-(6-methylpyrazin-2-yl)carbamate
CID 142130299
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate
CID 135979606
ethyl 5-(5-amino-2-pyridinyl)pyridine-3-carboxylate;hydrochloride
CID 139271487
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11153992

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate (CID 10139077) is ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)ncn2)c1.
What is the InChIKey of ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate?
The InChIKey is FICNCYQYSXVPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-5-31-21(29)16-9-15(12-25-13-16)19-11-20(27-14-26-19)28(22(30)32-23(2,3)4)18-8-6-7-17(24)10-18/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate?
ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 10139077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).