[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate

C22H23N7O4 — CID 130443182

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate
SMILESCOc1cccc(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C
InChIInChI=1S/C22H23N7O4/c1-29(2)21(30)18-15(5-4-6-17(18)32-3)28-22(31)33-20-19(26-14-9-23-12-24-10-14)25-11-16(27-20)13-7-8-13/h4-6,9-13H,7-8H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyCMTVFVSXISIUKP-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.21
Rot. Bonds7

About [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate (PubChem CID 130443182) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate
PubChem CID130443182
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate
SMILESCOc1cccc(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C
InChIInChI=1S/C22H23N7O4/c1-29(2)21(30)18-15(5-4-6-17(18)32-3)28-22(31)33-20-19(26-14-9-23-12-24-10-14)25-11-16(27-20)13-7-8-13/h4-6,9-13H,7-8H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyCMTVFVSXISIUKP-UHFFFAOYSA-N
XLogP3.21
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate (CID 130443182) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate is COc1cccc(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate?
The InChIKey is CMTVFVSXISIUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-29(2)21(30)18-15(5-4-6-17(18)32-3)28-22(31)33-20-19(26-14-9-23-12-24-10-14)25-11-16(27-20)13-7-8-13/h4-6,9-13H,7-8H2,1-3H3,(H,25,26)(H,28,31).
What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate has a molecular weight of 449.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-(dimethylcarbamoyl)-3-methoxyphenyl]carbamate is sourced from PubChem (CID 130443182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).