[1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate

C23H30FN5O4 — CID 175855104

IUPAC[1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)NC2CCC(OC(N)=O)(C(C)(C)C)CC2)ncn1
InChIInChI=1S/C23H30FN5O4/c1-22(2,3)23(33-20(25)30)9-7-15(8-10-23)28-21(31)29-19-12-17(26-13-27-19)16-6-5-14(24)11-18(16)32-4/h5-6,11-13,15H,7-10H2,1-4H3,(H2,25,30)(H2,26,27,28,29,31)
InChIKeyCQYFAPOOSXEKFJ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.24
Rot. Bonds5

About [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate

[1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate (PubChem CID 175855104) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate
PubChem CID175855104
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Name[1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)NC2CCC(OC(N)=O)(C(C)(C)C)CC2)ncn1
InChIInChI=1S/C23H30FN5O4/c1-22(2,3)23(33-20(25)30)9-7-15(8-10-23)28-21(31)29-19-12-17(26-13-27-19)16-6-5-14(24)11-18(16)32-4/h5-6,11-13,15H,7-10H2,1-4H3,(H2,25,30)(H2,26,27,28,29,31)
InChIKeyCQYFAPOOSXEKFJ-UHFFFAOYSA-N
XLogP4.24
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate?
The IUPAC name of [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate (CID 175855104) is [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate.
What is the SMILES notation for [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate?
The canonical SMILES for [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate is COc1cc(F)ccc1-c1cc(NC(=O)NC2CCC(OC(N)=O)(C(C)(C)C)CC2)ncn1.
What is the InChIKey of [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate?
The InChIKey is CQYFAPOOSXEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-22(2,3)23(33-20(25)30)9-7-15(8-10-23)28-21(31)29-19-12-17(26-13-27-19)16-6-5-14(24)11-18(16)32-4/h5-6,11-13,15H,7-10H2,1-4H3,(H2,25,30)(H2,26,27,28,29,31).
What are the key properties of [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate?
[1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate has a molecular weight of 459.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoylamino]cyclohexyl] carbamate is sourced from PubChem (CID 175855104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).