ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate

C24H27N5O4 — CID 122484697

IUPACethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2)nc1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H27N5O4/c1-5-32-21(30)19-15-25-22(27-16-10-7-6-8-11-16)29-20(19)26-17-12-9-13-18(14-17)28-23(31)33-24(2,3)4/h6-15H,5H2,1-4H3,(H,28,31)(H2,25,26,27,29)
InChIKeyCZHGXXBTLFILKZ-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.49
Rot. Bonds7

About ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate

ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate (PubChem CID 122484697) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate
PubChem CID122484697
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2)nc1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H27N5O4/c1-5-32-21(30)19-15-25-22(27-16-10-7-6-8-11-16)29-20(19)26-17-12-9-13-18(14-17)28-23(31)33-24(2,3)4/h6-15H,5H2,1-4H3,(H,28,31)(H2,25,26,27,29)
InChIKeyCZHGXXBTLFILKZ-UHFFFAOYSA-N
XLogP5.49
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 44545847
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
4-Amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 2067268
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
Ethyl 2-(methylthio)-4-(phenylamino)pyrimidine-5-carboxylate
CID 295672
Ethyl 2-phenyl-4-((phenylmethyl)amino)-5-pyrimidinecarboxylate
CID 673361
US9868729, Example 105
CID 44593945
N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 44596108
US9868729, Example 108
CID 58014926
2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174312
2-Anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate (CID 122484697) is ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccccc2)nc1Nc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate?
The InChIKey is CZHGXXBTLFILKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-5-32-21(30)19-15-25-22(27-16-10-7-6-8-11-16)29-20(19)26-17-12-9-13-18(14-17)28-23(31)33-24(2,3)4/h6-15H,5H2,1-4H3,(H,28,31)(H2,25,26,27,29).
What are the key properties of ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate?
ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 122484697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).