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

C25H36N4O5 — CID 164864642

IUPACethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C[C@@H]1C(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?/m0/s1
InChIKeyUYFVMJFXIFTALA-ZJRDLVKKSA-N
MW472.59 g/mol
LogP3.99
Rot. Bonds7

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

ethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate (PubChem CID 164864642) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
PubChem CID164864642
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nameethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C[C@@H]1C(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?/m0/s1
InChIKeyUYFVMJFXIFTALA-ZJRDLVKKSA-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 ethyl (2S)-2-[[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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Launch Full Analysis

Related Compounds

Ethyl 4-oxo-2-(piperidin-1-yl)-6-(pyridin-3-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 16419522
Ethyl 2-(morpholin-4-yl)-4-oxo-6-(pyridin-3-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 16425475
Propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391634
3-Benzylamino-3-[6-(tert-butoxycarbonyl-methyl-amino)-pyridin-3-yl]-propionic acid ethyl ester
CID 54083939
Ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
CID 54164532
Ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate
CID 54224160
Ethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]butanoate
CID 54548263
tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate
CID 123992850
trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 126586103
ethyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 134480258
trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 139367412
Ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 139376377

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[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 ethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate (CID 164864642) is ethyl (2S)-2-[[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 ethyl (2S)-2-[[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 ethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate is CCOC(=O)C1C[C@@H]1C(c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[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-ZJRDLVKKSA-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?/m0/s1.
What are the key properties of ethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate?
ethyl (2S)-2-[[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 ethyl (2S)-2-[[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 164864642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).