ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate

C25H29N7O4 — CID 18469962

IUPACethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNC2=NCN(C(=O)OC(C)(C)C)C=C2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C25H29N7O4/c1-5-35-22(33)19-15-29-23(31-21(19)18-8-6-17(14-26)7-9-18)28-12-11-27-20-10-13-32(16-30-20)24(34)36-25(2,3)4/h6-10,13,15H,5,11-12,16H2,1-4H3,(H,27,30)(H,28,29,31)
InChIKeyVYLBDUHIDWJNKP-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.31
Rot. Bonds7

About ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 18469962) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID18469962
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Nameethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNC2=NCN(C(=O)OC(C)(C)C)C=C2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C25H29N7O4/c1-5-35-22(33)19-15-29-23(31-21(19)18-8-6-17(14-26)7-9-18)28-12-11-27-20-10-13-32(16-30-20)24(34)36-25(2,3)4/h6-10,13,15H,5,11-12,16H2,1-4H3,(H,27,30)(H,28,29,31)
InChIKeyVYLBDUHIDWJNKP-UHFFFAOYSA-N
XLogP3.31
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate (CID 18469962) is ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNC2=NCN(C(=O)OC(C)(C)C)C=C2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is VYLBDUHIDWJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-5-35-22(33)19-15-29-23(31-21(19)18-8-6-17(14-26)7-9-18)28-12-11-27-20-10-13-32(16-30-20)24(34)36-25(2,3)4/h6-10,13,15H,5,11-12,16H2,1-4H3,(H,27,30)(H,28,29,31).
What are the key properties of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 18469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).