ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C25H44N6O4 — CID 143197000

IUPACethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC.CC(C)CN(NC(=O)OC(C)(C)CCCC(C)NC(=O)OC(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C23H38N6O4.C2H6/c1-16(2)15-29(19-11-13-25-18(14-24)27-19)28-21(31)33-23(7,8)12-9-10-17(3)26-20(30)32-22(4,5)6;1-2/h11,13,16-17H,9-10,12,15H2,1-8H3,(H,26,30)(H,28,31);1-2H3
InChIKeyHSFNMEJETRXRRP-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.34
Rot. Bonds10

About ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 143197000) has the molecular formula C25H44N6O4 and a molecular weight of 492.67 g/mol. Its IUPAC name is ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nameethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID143197000
Molecular FormulaC25H44N6O4
Molecular Weight492.67 g/mol
Exact Mass492.34
IUPAC Nameethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC.CC(C)CN(NC(=O)OC(C)(C)CCCC(C)NC(=O)OC(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C23H38N6O4.C2H6/c1-16(2)15-29(19-11-13-25-18(14-24)27-19)28-21(31)33-23(7,8)12-9-10-17(3)26-20(30)32-22(4,5)6;1-2/h11,13,16-17H,9-10,12,15H2,1-8H3,(H,26,30)(H,28,31);1-2H3
InChIKeyHSFNMEJETRXRRP-UHFFFAOYSA-N
XLogP5.34
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
CID 46914474
1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
CID 143197055
tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
CID 23625857
N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide
CID 70327257
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 11546977
tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-[(2R)-4-[(4-methylpyrimidin-2-yl)amino]butan-2-yl]carbamate
CID 97214902
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
CID 46915373
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide
CID 70327514

Frequently Asked Questions

What is the IUPAC name of ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 143197000) is ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC.CC(C)CN(NC(=O)OC(C)(C)CCCC(C)NC(=O)OC(C)(C)C)c1ccnc(C#N)n1.
What is the InChIKey of ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is HSFNMEJETRXRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O4.C2H6/c1-16(2)15-29(19-11-13-25-18(14-24)27-19)28-21(31)33-23(7,8)12-9-10-17(3)26-20(30)32-22(4,5)6;1-2/h11,13,16-17H,9-10,12,15H2,1-8H3,(H,26,30)(H,28,31);1-2H3.
What are the key properties of ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 492.67 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 143197000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).