methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate

C20H29ClN4O5 — CID 159885186

IUPACmethyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1cnc(Cl)nc1NC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C20H29ClN4O5/c1-19(2,3)30-18(28)23-12-20(8-6-5-7-9-20)25-15-13(11-22-17(21)24-15)10-14(26)16(27)29-4/h11H,5-10,12H2,1-4H3,(H,23,28)(H,22,24,25)
InChIKeyXSWOSFUUHJFEBO-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.05
Rot. Bonds7

About methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate

methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate (PubChem CID 159885186) has the molecular formula C20H29ClN4O5 and a molecular weight of 440.93 g/mol. Its IUPAC name is methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
PubChem CID159885186
Molecular FormulaC20H29ClN4O5
Molecular Weight440.93 g/mol
Exact Mass440.18
IUPAC Namemethyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1cnc(Cl)nc1NC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C20H29ClN4O5/c1-19(2,3)30-18(28)23-12-20(8-6-5-7-9-20)25-15-13(11-22-17(21)24-15)10-14(26)16(27)29-4/h11H,5-10,12H2,1-4H3,(H,23,28)(H,22,24,25)
InChIKeyXSWOSFUUHJFEBO-UHFFFAOYSA-N
XLogP3.05
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 162360184
[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid
CID 138556745
tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
CID 141342582
methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate
CID 162360082
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
CID 138616083
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]acetate
CID 118461025
methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 100953803
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
CID 123773670
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate?
The IUPAC name of methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate (CID 159885186) is methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate is COC(=O)C(=O)Cc1cnc(Cl)nc1NC1(CNC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate?
The InChIKey is XSWOSFUUHJFEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O5/c1-19(2,3)30-18(28)23-12-20(8-6-5-7-9-20)25-15-13(11-22-17(21)24-15)10-14(26)16(27)29-4/h11H,5-10,12H2,1-4H3,(H,23,28)(H,22,24,25).
What are the key properties of methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate?
methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate has a molecular weight of 440.93 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate is sourced from PubChem (CID 159885186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).