ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate

C23H30N6O7 — CID 86627709

IUPACethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(Nc2ccccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C23H30N6O7/c1-6-35-20(30)17-18(29(32)33)19(25-15-9-7-8-10-16(15)34-5)27-21(26-17)24-14-11-12-28(13-14)22(31)36-23(2,3)4/h7-10,14H,6,11-13H2,1-5H3,(H2,24,25,26,27)/t14-/m0/s1
InChIKeyJORNDASGUVZETK-AWEZNQCLSA-N
MW502.53 g/mol
LogP3.73
Rot. Bonds8

About ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate

ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate (PubChem CID 86627709) has the molecular formula C23H30N6O7 and a molecular weight of 502.53 g/mol. Its IUPAC name is ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate
PubChem CID86627709
Molecular FormulaC23H30N6O7
Molecular Weight502.53 g/mol
Exact Mass502.22
IUPAC Nameethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(Nc2ccccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C23H30N6O7/c1-6-35-20(30)17-18(29(32)33)19(25-15-9-7-8-10-16(15)34-5)27-21(26-17)24-14-11-12-28(13-14)22(31)36-23(2,3)4/h7-10,14H,6,11-13H2,1-5H3,(H2,24,25,26,27)/t14-/m0/s1
InChIKeyJORNDASGUVZETK-AWEZNQCLSA-N
XLogP3.73
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate (CID 86627709) is ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate is CCOC(=O)c1nc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(Nc2ccccc2OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate?
The InChIKey is JORNDASGUVZETK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30N6O7/c1-6-35-20(30)17-18(29(32)33)19(25-15-9-7-8-10-16(15)34-5)27-21(26-17)24-14-11-12-28(13-14)22(31)36-23(2,3)4/h7-10,14H,6,11-13H2,1-5H3,(H2,24,25,26,27)/t14-/m0/s1.
What are the key properties of ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate?
ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate is sourced from PubChem (CID 86627709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).