trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate

C25H36N4O5 — CID 156742957

IUPACtrans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1[C@@H](c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N4O5/c1-7-25(8-2)14-19(30)29(22(28-25)27-23(32)34-24(4,5)6)20(16-11-10-12-26-15-16)17-13-18(17)21(31)33-9-3/h10-12,15,17-18,20H,7-9,13-14H2,1-6H3,(H,27,28,32)/t17-,18-,20-/m1/s1
InChIKeyUYFVMJFXIFTALA-QWFCFKBJSA-N
MW472.59 g/mol
LogP3.99
Rot. Bonds7

About trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate (PubChem CID 156742957) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
PubChem CID156742957
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nametrans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1[C@@H](c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N4O5/c1-7-25(8-2)14-19(30)29(22(28-25)27-23(32)34-24(4,5)6)20(16-11-10-12-26-15-16)17-13-18(17)21(31)33-9-3/h10-12,15,17-18,20H,7-9,13-14H2,1-6H3,(H,27,28,32)/t17-,18-,20-/m1/s1
InChIKeyUYFVMJFXIFTALA-QWFCFKBJSA-N
XLogP3.99
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate (CID 156742957) is trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1[C@@H](c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate?
The InChIKey is UYFVMJFXIFTALA-QWFCFKBJSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-7-25(8-2)14-19(30)29(22(28-25)27-23(32)34-24(4,5)6)20(16-11-10-12-26-15-16)17-13-18(17)21(31)33-9-3/h10-12,15,17-18,20H,7-9,13-14H2,1-6H3,(H,27,28,32)/t17-,18-,20-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 156742957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).