ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate

C28H32ClN5O6 — CID 59199574

IUPACethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1ccc(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C28H32ClN5O6/c1-8-38-23(35)20-16-31-24(29)33-22(20)32-19-11-9-17(10-12-19)18-13-14-30-21(15-18)34(25(36)39-27(2,3)4)26(37)40-28(5,6)7/h9-16H,8H2,1-7H3,(H,31,32,33)
InChIKeyXMANUBATMFKOJV-UHFFFAOYSA-N
MW570.05 g/mol
LogP6.79
Rot. Bonds6

About ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate

ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate (PubChem CID 59199574) has the molecular formula C28H32ClN5O6 and a molecular weight of 570.05 g/mol. Its IUPAC name is ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate
PubChem CID59199574
Molecular FormulaC28H32ClN5O6
Molecular Weight570.05 g/mol
Exact Mass569.20
IUPAC Nameethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1ccc(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C28H32ClN5O6/c1-8-38-23(35)20-16-31-24(29)33-22(20)32-19-11-9-17(10-12-19)18-13-14-30-21(15-18)34(25(36)39-27(2,3)4)26(37)40-28(5,6)7/h9-16H,8H2,1-7H3,(H,31,32,33)
InChIKeyXMANUBATMFKOJV-UHFFFAOYSA-N
XLogP6.79
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.05
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate (CID 59199574) is ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1ccc(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate?
The InChIKey is XMANUBATMFKOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O6/c1-8-38-23(35)20-16-31-24(29)33-22(20)32-19-11-9-17(10-12-19)18-13-14-30-21(15-18)34(25(36)39-27(2,3)4)26(37)40-28(5,6)7/h9-16H,8H2,1-7H3,(H,31,32,33).
What are the key properties of ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate?
ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate has a molecular weight of 570.05 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 59199574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).